1H-pyrazole-4-carboxylate

C4H3N2O2- — CID 7004927

IUPAC1H-pyrazole-4-carboxylate
SMILESO=C([O-])c1cn[nH]c1
InChIInChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)/p-1
InChIKeyIMBBXSASDSZJSX-UHFFFAOYSA-M
MW111.08 g/mol
LogP-1.23
Rot. Bonds1

About 1H-pyrazole-4-carboxylate

1H-pyrazole-4-carboxylate (PubChem CID 7004927) has the molecular formula C4H3N2O2- and a molecular weight of 111.08 g/mol. Its IUPAC name is 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name1H-pyrazole-4-carboxylate
PubChem CID7004927
Molecular FormulaC4H3N2O2-
Molecular Weight111.08 g/mol
Exact Mass111.02
IUPAC Name1H-pyrazole-4-carboxylate
SMILESO=C([O-])c1cn[nH]c1
InChIInChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)/p-1
InChIKeyIMBBXSASDSZJSX-UHFFFAOYSA-M
XLogP-1.23
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.08
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrazole-4-carboxamide;hydrochloride
CID 68722047
1H-pyrazole-4-carboxamide;trihydrochloride
CID 155658869
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
1-(1H-pyrazol-4-yl)prop-2-en-1-one
CID 130572968
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
1,1'-biphenyl;1H-pyrazole-4-carboxylic acid
CID 174549256
ethyl 1H-pyrazole-4-carboxylate
CID 171406382
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
N-(methoxymethyl)-1H-pyrazole-4-carboxamide
CID 154047785
2,2-diaminoethyl 1H-pyrazole-4-carboxylate
CID 153327676

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-4-carboxylate?
The IUPAC name of 1H-pyrazole-4-carboxylate (CID 7004927) is 1H-pyrazole-4-carboxylate.
What is the SMILES notation for 1H-pyrazole-4-carboxylate?
The canonical SMILES for 1H-pyrazole-4-carboxylate is O=C([O-])c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole-4-carboxylate?
The InChIKey is IMBBXSASDSZJSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)/p-1.
What are the key properties of 1H-pyrazole-4-carboxylate?
1H-pyrazole-4-carboxylate has a molecular weight of 111.08 g/mol, XLogP of -1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 7004927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).