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

C19H17ClFN3O — CID 1044856

IUPAC4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFN3O/c1-2-3-18-17(12-22-15-8-4-13(20)5-9-15)19(25)24(23-18)16-10-6-14(21)7-11-16/h4-12,23H,2-3H2,1H3/b22-12+
InChIKeyGMSCRHOVOJQNLA-WSDLNYQXSA-N
MW357.82 g/mol
LogP4.66
Rot. Bonds5

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

4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 1044856) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID1044856
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFN3O/c1-2-3-18-17(12-22-15-8-4-13(20)5-9-15)19(25)24(23-18)16-10-6-14(21)7-11-16/h4-12,23H,2-3H2,1H3/b22-12+
InChIKeyGMSCRHOVOJQNLA-WSDLNYQXSA-N
XLogP4.66
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.66
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-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 1044856) is 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is GMSCRHOVOJQNLA-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-2-3-18-17(12-22-15-8-4-13(20)5-9-15)19(25)24(23-18)16-10-6-14(21)7-11-16/h4-12,23H,2-3H2,1H3/b22-12+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 357.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 1044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).