2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one

C17H14ClN3O — CID 872843

IUPAC2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C17H14ClN3O/c1-12-16(11-19-14-5-3-2-4-6-14)17(22)21(20-12)15-9-7-13(18)8-10-15/h2-11,20H,1H3/b19-11+
InChIKeyJLERMGJHOKULIX-YBFXNURJSA-N
MW311.77 g/mol
LogP3.88
Rot. Bonds3

About 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one

2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one (PubChem CID 872843) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
PubChem CID872843
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C17H14ClN3O/c1-12-16(11-19-14-5-3-2-4-6-14)17(22)21(20-12)15-9-7-13(18)8-10-15/h2-11,20H,1H3/b19-11+
InChIKeyJLERMGJHOKULIX-YBFXNURJSA-N
XLogP3.88
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one (CID 872843) is 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is JLERMGJHOKULIX-YBFXNURJSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-12-16(11-19-14-5-3-2-4-6-14)17(22)21(20-12)15-9-7-13(18)8-10-15/h2-11,20H,1H3/b19-11+.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 311.77 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-(phenyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 872843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).