4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one

C24H19ClFN3O — CID 135728422

IUPAC4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C24H19ClFN3O/c1-16(27-15-18-9-5-6-10-21(18)25)22-23(17-7-3-2-4-8-17)28-29(24(22)30)20-13-11-19(26)12-14-20/h2-14,28H,15H2,1H3/b27-16+
InChIKeyCRXZMOZCYBORJR-JVWAILMASA-N
MW419.89 g/mol
LogP5.63
Rot. Bonds5

About 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one

4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135728422) has the molecular formula C24H19ClFN3O and a molecular weight of 419.89 g/mol. Its IUPAC name is 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID135728422
Molecular FormulaC24H19ClFN3O
Molecular Weight419.89 g/mol
Exact Mass419.12
IUPAC Name4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C24H19ClFN3O/c1-16(27-15-18-9-5-6-10-21(18)25)22-23(17-7-3-2-4-8-17)28-29(24(22)30)20-13-11-19(26)12-14-20/h2-14,28H,15H2,1H3/b27-16+
InChIKeyCRXZMOZCYBORJR-JVWAILMASA-N
XLogP5.63
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.89
LogP ≤ 55.63
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 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one (CID 135728422) is 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one is C/C(=N\Cc1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is CRXZMOZCYBORJR-JVWAILMASA-N. The full InChI is InChI=1S/C24H19ClFN3O/c1-16(27-15-18-9-5-6-10-21(18)25)22-23(17-7-3-2-4-8-17)28-29(24(22)30)20-13-11-19(26)12-14-20/h2-14,28H,15H2,1H3/b27-16+.
What are the key properties of 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one?
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 419.89 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).