4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one

C23H19ClN4O — CID 135635122

IUPAC4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C23H19ClN4O/c1-16-22(23(29)28(27-16)21-12-10-17(24)11-13-21)15-25-19-8-5-9-20(14-19)26-18-6-3-2-4-7-18/h2-15,26-27H,1H3/b25-15+
InChIKeyGKQIANMZJQRJMT-MFKUBSTISA-N
MW402.89 g/mol
LogP5.62
Rot. Bonds5

About 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one

4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135635122) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135635122
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC Name4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C23H19ClN4O/c1-16-22(23(29)28(27-16)21-12-10-17(24)11-13-21)15-25-19-8-5-9-20(14-19)26-18-6-3-2-4-7-18/h2-15,26-27H,1H3/b25-15+
InChIKeyGKQIANMZJQRJMT-MFKUBSTISA-N
XLogP5.62
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 135635122) is 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1cccc(Nc2ccccc2)c1.
What is the InChIKey of 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is GKQIANMZJQRJMT-MFKUBSTISA-N. The full InChI is InChI=1S/C23H19ClN4O/c1-16-22(23(29)28(27-16)21-12-10-17(24)11-13-21)15-25-19-8-5-9-20(14-19)26-18-6-3-2-4-7-18/h2-15,26-27H,1H3/b25-15+.
What are the key properties of 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 402.89 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-anilinophenyl)iminomethyl]-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135635122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).