3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate

HCID 1484491

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Basic information

CAS: 4077-76-3
Standard SMILES: COC(=O)c1cc(C(=O)OC)[nH]n1
InChIKey: SIPQVJNEQSWAOK-UHFFFAOYSA-N
Molecular formula: C7H8N2O4
Average molar mass: 184.15 g/mol
Monoisotopic mass: 184.04840674

Names & identifiers

Preferred name: 3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate
IUPAC: dimethyl 1H-pyrazole-3,5-dicarboxylate
English name: Dimethyl 1H-pyrazole-3,5-dicarboxylate
Molecular formula: C7H8N2O4
Molecular weight: 184.15

Names & synonyms

3,5-dimethyl 1H-pyrazole-3,5-dicarboxylateRefChem:486907819-460-6dimethyl 1H-pyrazole-3,5-dicarboxylate4077-76-3Dimethyl Pyrazole-3,5-dicarboxylateMFCD009756021H-pyrazole-3,5-dicarboxylic acid dimethyl esterSMR000334768MLS000694894DTXSID60363300HMS2663G05

Show more names

3,5-Dicarbomethoxypyrazole3,5-Bis(methoxycarbonyl)pyrazoleDimethyl 3,5-pyrazoledicarboxylate3,5-Bis(methoxycarbonyl)-1H-pyrazoleDimethyl 1H-pyrazol-3,5-dicarboxylateDimethyl 3,5-Pyrazoledicarboxylic acidPyrazole-3,5-dicarboxylic acid dimethyl ester1H-Pyrazole-3,5-dicarboxylic acid 3,5-dimethyl ester

3,5-pyrazoledicarboxylic acid dimethyl esterZ1201620743Dimethyl1H-pyrazole-3,5-dicarboxylate1H-Pyrazole-3,5-dicarboxylic acid, dimethyl esterA873229SCHEMBL680563,5-bis(methoxyformyl)pyrazoleCHEMBL1584353

Database identifiers

CAS: 4077-76-3
PubChem CID: 1484491
DTXSID: DTXSID60363300
ChEMBL: CHEMBL1584353
EC Number: 819-460-6
Nikkaji: J766.899F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 81.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 151 · 151-152℃
Boiling point: 344 ℃ · 344℃
Density: 1.346 · 1.346
Flash point: 162 ℃ · 162℃
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 8.08 · 8.08±0.10(Predicted)
color: White
InChI: InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
InChIKey: SIPQVJNEQSWAOK-UHFFFAOYSA-N
SMILES: N1C(C(OC)=O)=CC(C(OC)=O)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 271 · P271-P280
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P271-P280

Chemistry & industry

Applications

UsesDimethyl 1H-Pyrazole-3,5-dicarboxylate is used in preparation of substituted Dihydropyrazolopyrazinecarboxamide derivatives as EP3 receptor antagonists useful for treating diseases.