4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

C20H19ClFN3O — CID 615901

IUPAC4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)cc1C
InChIInChI=1S/C20H19ClFN3O/c1-3-4-19-17(12-23-18-10-5-14(21)11-13(18)2)20(26)25(24-19)16-8-6-15(22)7-9-16/h5-12,24H,3-4H2,1-2H3/b23-12+
InChIKeyKETWMMVDDPYJCQ-FSJBWODESA-N
MW371.84 g/mol
LogP4.97
Rot. Bonds5

About 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 615901) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID615901
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)cc1C
InChIInChI=1S/C20H19ClFN3O/c1-3-4-19-17(12-23-18-10-5-14(21)11-13(18)2)20(26)25(24-19)16-8-6-15(22)7-9-16/h5-12,24H,3-4H2,1-2H3/b23-12+
InChIKeyKETWMMVDDPYJCQ-FSJBWODESA-N
XLogP4.97
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.97
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-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 615901) is 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)cc1C.
What is the InChIKey of 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is KETWMMVDDPYJCQ-FSJBWODESA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-3-4-19-17(12-23-18-10-5-14(21)11-13(18)2)20(26)25(24-19)16-8-6-15(22)7-9-16/h5-12,24H,3-4H2,1-2H3/b23-12+.
What are the key properties of 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 371.84 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 615901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).