1-Methyl-1H-pyrazole-3-carboxylic acid CAS#: 25016-20-0; 凯望编码 (ChemWhat Code): 250942

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1-Methyl-1H-pyrazole-3-carboxylic acid
IUPAC Name1-methylpyrazole-3-carboxylic acid 
分子结构1-Methyl-1H-pyrazole-3-carboxylic-acid-CAS-25016-20-0
CAS编号 25016-20-0
MDL NumberMFCD00464254
别名1-Methyl-1H-pyrazole-3-carboxylic acid
25016-20-0
DTXSID10341451
DTXCID30292532
640-133-7
1-methylpyrazole-3-carboxylic acid
1H-Pyrazole-3-carboxylic acid, 1-methyl-
MFCD00464254
1-methyl-pyrazole-3-carboxylic acid
Pyrazole-3-carboxylic acid, 1-methyl-
1-methyl pyrazole-3-carboxylic acid
1-Methyl-1H-pyrazole-3-carboxylicacid
BAS 10157042
4ERN3JB4ZW
SCHEMBL263713
1-methylpyrazolecarboxylic acid
SCHEMBL2444052
SCHEMBL3418776
CHEBI:74738
ALBB-004719
CS-D1728
SBB000008
STK315907
AKOS000304127
PB29090
PS-4011
AC-26268
HY-34603
ST044226
SY005921
1-Methyl-1H-pyrazole-3-carboxylic acid #
DB-009153
DB-301419
M2642
EN300-66976
Q27144866
F2169-0550
Z275170294
分子式C5H6N2O2
分子量126.11 
InChIInChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChI KeyYBFIKNNFQIBIQZ-UHFFFAOYSA-N
SMILESCN1C=CC(=N1)C(=O)O
Patent Information
Patent IDTitlePublication Date
US2014/275016N-Acyl-N’-(pyridin-2-yl) Ureas and Analogs Exhibiting Anti-Cancer and Anti-Proliferative Activities2014
US2009/30046NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME2009
EP1702919NOVEL 2-HETEROARYL-SUBSTITUTED BENZIMIDAZOLE DERIVATIVE2006

Physical Data

AppearanceWhite powder
Melting Point, °C Solvent (Melting Point)
154 – 156
200 – 201
154 – 156propan-2-ol
155 – 155.5
151 – 152

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6500
Chemical shifts13Cdimethylsulfoxide-d6126
Chemical shifts1Hdimethylsulfoxide-d6300
Chemical shifts1HCDCl3, CH3OD
Chemical shifts13CCDCl3, CH3OD
Spin-spin coupling constantsCDCl3, CH3OD
Chemical shifts1Hdimethylsulfoxide-d6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
BandsKBr

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1-Methyl-1H-pyrazole-3-carboxylic acid CAS 25016-20-0
Route of Synthesis (ROS) of 1-Methyl-1H-pyrazole-3-carboxylic acid CAS 25016-20-0
ConditionsYield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0℃; for 2h;

Experimental Procedure
1 Preparation of 1-methylpyrazole-3-carbonyl chloride (23)
To a solution of 1-methylpyrazole-3-carboxylic acid (200 mg, 1.59 mmol, 1 eq.) in DCM (2 mL) was added (COCl)2 (241.55 mg, 1.90 mmol, 166.58 μL, 1.2 eq.) and DMF (19.00 mg, 259.94 μmol, 20 μL, 1.64e-1 eq.) at 0 °C. The mixture was stirred at 0 °C for 2 hrs (monitored by TLC). The reaction mixture was then concentrated under reduced pressure to give a residue.1-Methylpyrazole-3-carbonyl chloride ((23), 220 mg, 1.52 mmol, 95.96% yield) was obtained as a yellow oil.		95.96%
With thionyl chloride for 4h; Heating;76%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
分子量126.115
logP0.13
HBA4
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)55.12
Rotatable Bond (RotB)1
Matching Veber Rules2

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