1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid

C17H14N2O3 — CID 170985188

IUPAC1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C(=O)O)c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14N2O3/c1-18-15(12-8-4-2-5-9-12)14(17(21)22)16(20)19(18)13-10-6-3-7-11-13/h2-11H,1H3,(H,21,22)
InChIKeyISSXPDOZBCHUJC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.54
Rot. Bonds3

About 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid

1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid (PubChem CID 170985188) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid
PubChem CID170985188
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C(=O)O)c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14N2O3/c1-18-15(12-8-4-2-5-9-12)14(17(21)22)16(20)19(18)13-10-6-3-7-11-13/h2-11H,1H3,(H,21,22)
InChIKeyISSXPDOZBCHUJC-UHFFFAOYSA-N
XLogP2.54
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(4-aminophenyl)-1-methyl-5-phenylpyrazol-3-one
CID 11747946
4-amino-2-(4-fluorophenyl)-1-methyl-5-phenylpyrazol-3-one
CID 43342169
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 58368347
4-methoxy-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
CID 67319956
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
1,5-dimethyl-2,4-diphenylpyrazol-3-one;quinoline-4-carboxamide
CID 174903564
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 11023207
6-fluoro-9-methyl-1-oxo-2,3-diphenylpyrido[3,4-b]indole-4-carboxylic acid
CID 177481591

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid (CID 170985188) is 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid is Cn1c(-c2ccccc2)c(C(=O)O)c(=O)n1-c1ccccc1.
What is the InChIKey of 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid?
The InChIKey is ISSXPDOZBCHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-18-15(12-8-4-2-5-9-12)14(17(21)22)16(20)19(18)13-10-6-3-7-11-13/h2-11H,1H3,(H,21,22).
What are the key properties of 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid?
1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 170985188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).