3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate

C16H11N2O3- — CID 2384840

IUPAC3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
SMILESO=C([O-])c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C16H12N2O3/c19-15-13(16(20)21)14(11-7-3-1-4-8-11)17-18(15)12-9-5-2-6-10-12/h1-10,17H,(H,20,21)/p-1
InChIKeyKFVXTMXGYABNAE-UHFFFAOYSA-M
MW279.28 g/mol
LogP1.20
Rot. Bonds3

About 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate

3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate (PubChem CID 2384840) has the molecular formula C16H11N2O3- and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
PubChem CID2384840
Molecular FormulaC16H11N2O3-
Molecular Weight279.28 g/mol
Exact Mass279.08
IUPAC Name3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
SMILESO=C([O-])c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C16H12N2O3/c19-15-13(16(20)21)14(11-7-3-1-4-8-11)17-18(15)12-9-5-2-6-10-12/h1-10,17H,(H,20,21)/p-1
InChIKeyKFVXTMXGYABNAE-UHFFFAOYSA-M
XLogP1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-2,5-diphenyl-1H-pyrazol-3-one
CID 12053553
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-(5-bromofuran-2-carbonyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 42141336
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728564
4-(N-cyclopropyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728399
4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728590
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728402
2-[[(Z)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]carbamoyl]phenolate
CID 136882805
4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 70409795

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate (CID 2384840) is 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate is O=C([O-])c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate?
The InChIKey is KFVXTMXGYABNAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O3/c19-15-13(16(20)21)14(11-7-3-1-4-8-11)17-18(15)12-9-5-2-6-10-12/h1-10,17H,(H,20,21)/p-1.
What are the key properties of 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate?
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2384840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).