1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide

C24H19ClN4O2 — CID 135951786

IUPAC1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C24H19ClN4O2/c25-20-12-10-18(11-13-20)21-14-22(29(28-21)16-17-6-2-1-3-7-17)24(31)27-26-15-19-8-4-5-9-23(19)30/h1-15,30H,16H2,(H,27,31)/b26-15+
InChIKeyCSHDKZONBJUPRJ-CVKSISIWSA-N
MW430.90 g/mol
LogP4.72
Rot. Bonds6

About 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide

1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 135951786) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID135951786
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C24H19ClN4O2/c25-20-12-10-18(11-13-20)21-14-22(29(28-21)16-17-6-2-1-3-7-17)24(31)27-26-15-19-8-4-5-9-23(19)30/h1-15,30H,16H2,(H,27,31)/b26-15+
InChIKeyCSHDKZONBJUPRJ-CVKSISIWSA-N
XLogP4.72
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide
CID 6890491
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951784
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951785
5-(5-chloro-2-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 1832400
3-tert-butyl-N'-[(E)-(2-hydroxyphenyl)methylidene]-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135497985
1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 135896325
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135936990
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951776
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951778
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951787
1-[(4-tert-butylphenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951788
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951791

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide (CID 135951786) is 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide is O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is CSHDKZONBJUPRJ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c25-20-12-10-18(11-13-20)21-14-22(29(28-21)16-17-6-2-1-3-7-17)24(31)27-26-15-19-8-4-5-9-23(19)30/h1-15,30H,16H2,(H,27,31)/b26-15+.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 430.90 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 135951786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).