2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid

C21H18N4O3 — CID 110527581

IUPAC2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/NC(=O)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C21H18N4O3/c26-20(23-22-13-14-7-4-5-10-16(14)21(27)28)19-17-11-6-12-18(17)25(24-19)15-8-2-1-3-9-15/h1-5,7-10,13H,6,11-12H2,(H,23,26)(H,27,28)/b22-13+
InChIKeyMYKPHIAOSPIWGI-LPYMAVHISA-N
MW374.40 g/mol
LogP2.82
Rot. Bonds5

About 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid

2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 110527581) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
PubChem CID110527581
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/NC(=O)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C21H18N4O3/c26-20(23-22-13-14-7-4-5-10-16(14)21(27)28)19-17-11-6-12-18(17)25(24-19)15-8-2-1-3-9-15/h1-5,7-10,13H,6,11-12H2,(H,23,26)(H,27,28)/b22-13+
InChIKeyMYKPHIAOSPIWGI-LPYMAVHISA-N
XLogP2.82
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527608
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527585
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527523
1-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527620
N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527492
1-phenyl-N-[(E)-(3-propoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527502
N'-(2-fluorobenzoyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 17421166
N-benzyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17492126
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid (CID 110527581) is 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccccc1/C=N/NC(=O)c1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is MYKPHIAOSPIWGI-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N4O3/c26-20(23-22-13-14-7-4-5-10-16(14)21(27)28)19-17-11-6-12-18(17)25(24-19)15-8-2-1-3-9-15/h1-5,7-10,13H,6,11-12H2,(H,23,26)(H,27,28)/b22-13+.
What are the key properties of 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 374.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 110527581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).