1-Methyl-1H-pyrazole-4-carboxylic acid

HCID 643160
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Basic information

CAS
5952-92-1
Standard SMILES
Cn1cc(C(=O)O)cn1
InChIKey
UPPPWUOZCSMDTR-UHFFFAOYSA-N
Molecular formula
C5H6N2O2
Average molar mass
126.11 g/mol
Monoisotopic mass
126.04292743

Overview

1-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It is functionally related to a N-methylpyrazole.

Names & identifiers

Preferred name
1-Methyl-1H-pyrazole-4-carboxylic acid
IUPAC
1-methylpyrazole-4-carboxylic acid
English name
1-Methyl-1H-pyrazole-4-carboxylic acid
Molecular formula
C5H6N2O2
Molecular weight
126.11

Names & synonyms

1-methyl-1H-pyrazole-4-carboxylic acid5952-92-11H-pyrazole-4-carboxylic acid, 1-methyl-DTXSID10349119RefChem:433895DTXCID80300191639-427-8InChI=1/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,91-methylpyrazole-4-carboxylic acid1-Methyl-4-pyrazolecarboxylic acidMFCD001596411-methyl-pyrazole-4-carboxylic acid
Show more names
AKOS B000227AKOS PAO-0317TIMTEC-BB SBB000052IFLAB-BB F2124-0619ART-CHEM-BB B000227ASINEX-REAG BAS 101456694-Carboxy-1-methyl-1H-pyrazole1-Bethylpyrazole-4-carboxylic acid
CHEMBL393429SCHEMBL248730SCHEMBL3417751SCHEMBL8024303CHEBI:747411-methylpyrazol-4-carboxylic acidALBB-000147BDBM50216522

Database identifiers

CAS
5952-92-1
PubChem CID
643160
DTXSID
DTXSID10349119
ChEMBL
CHEMBL393429
ChEBI
CHEBI:74741
EC Number
639-427-8

Properties

Computed structural properties

XLogP
-0.2
Topological polar surface area
55.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
9

Physicochemical properties

Melting point
203 · 203-208°C
Boiling point
306.9 · 306.9±15.0 °C(Predicted)
Density
1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
pka
3.88 · 3.88±0.10(Predicted)
form
Powder or Crystalline Powder

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, 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 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)

Safety data

wgk
3
hs_code
29331990
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
24/25

Chemistry & industry

Applications · 1 item

Uses1-Methylpyrazol-4-carboxylic acid is an organic intermediate that can be used to prepare an amide-substituted xanthine derivative, 1-methyl-1H-pyrazol-4-carboxylic acid {4-[3-cyclopropylmethyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-methyl-amide, which has gluconeogenesis-regulating activity.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 1-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It is functionally related to a N-methylpyrazole.

Related reactions

70 records
New reaction record

Compound notes

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