2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid

C24H20N4O3 — CID 135921649

IUPAC2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N\Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-16-21(23(29)28(27-16)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)26-25-20-15-9-8-14-19(20)24(30)31/h2-15,25,27H,1H3,(H,30,31)/b26-22-
InChIKeyFNOIPOYLNZLOIW-ROMGYVFFSA-N
MW412.45 g/mol
LogP4.04
Rot. Bonds6

About 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid

2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid (PubChem CID 135921649) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
PubChem CID135921649
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N\Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-16-21(23(29)28(27-16)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)26-25-20-15-9-8-14-19(20)24(30)31/h2-15,25,27H,1H3,(H,30,31)/b26-22-
InChIKeyFNOIPOYLNZLOIW-ROMGYVFFSA-N
XLogP4.04
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 1039693
4-chloro-N-[(E)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135921645
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-[(E)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 154592094
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402
2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide
CID 136695814

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid (CID 135921649) is 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N\Nc1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid?
The InChIKey is FNOIPOYLNZLOIW-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-16-21(23(29)28(27-16)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)26-25-20-15-9-8-14-19(20)24(30)31/h2-15,25,27H,1H3,(H,30,31)/b26-22-.
What are the key properties of 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid?
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135921649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).