3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid

C12H9F2N3O4 — CID 64526280

IUPAC3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(Nc1cc(C(=O)O)[nH]n1)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H9F2N3O4/c13-12(14)21-7-3-1-2-6(4-7)10(18)15-9-5-8(11(19)20)16-17-9/h1-5,12H,(H,19,20)(H2,15,16,17,18)
InChIKeySFULKICCYAFXRO-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.96
Rot. Bonds5

About 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid

3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64526280) has the molecular formula C12H9F2N3O4 and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
PubChem CID64526280
Molecular FormulaC12H9F2N3O4
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(Nc1cc(C(=O)O)[nH]n1)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H9F2N3O4/c13-12(14)21-7-3-1-2-6(4-7)10(18)15-9-5-8(11(19)20)16-17-9/h1-5,12H,(H,19,20)(H2,15,16,17,18)
InChIKeySFULKICCYAFXRO-UHFFFAOYSA-N
XLogP1.96
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridine-3-carbonylamino)-1H-pyrazole-5-carboxylic acid
CID 64528251
3-(difluoromethoxy)-N-(6-fluoro-2-pyridinyl)benzamide
CID 104820521
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
N-(5-bromo-4-methyl-2-pyridinyl)-3-(difluoromethoxy)benzamide
CID 79736322
3-(difluoromethoxy)-N-(6-fluoro-3-pyridinyl)benzamide
CID 103789754
3-[(3,4-dimethoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528227
3-[(3-fluoro-4-methoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527065
2-[[3-(difluoromethoxy)benzoyl]amino]thiophene-3-carboxylic acid
CID 28973919
3-(difluoromethoxy)-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide
CID 55713821
N-(4-acetamidophenyl)-3-(difluoromethoxy)benzamide
CID 2583008
3-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527441
3-[(6-fluoropyridine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 115496461

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid (CID 64526280) is 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid is O=C(Nc1cc(C(=O)O)[nH]n1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is SFULKICCYAFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O4/c13-12(14)21-7-3-1-2-6(4-7)10(18)15-9-5-8(11(19)20)16-17-9/h1-5,12H,(H,19,20)(H2,15,16,17,18).
What are the key properties of 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 297.22 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethoxy)benzoyl]amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64526280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).