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

C19H16Cl2FN3O — CID 3895148

IUPAC4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FN3O/c1-2-3-18-15(11-23-13-6-9-16(20)17(21)10-13)19(26)25(24-18)14-7-4-12(22)5-8-14/h4-11,24H,2-3H2,1H3/b23-11+
InChIKeyYOFPGQPVTGYADF-FOKLQQMPSA-N
MW392.26 g/mol
LogP5.31
Rot. Bonds5

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

4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 3895148) has the molecular formula C19H16Cl2FN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID3895148
Molecular FormulaC19H16Cl2FN3O
Molecular Weight392.26 g/mol
Exact Mass391.07
IUPAC Name4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FN3O/c1-2-3-18-15(11-23-13-6-9-16(20)17(21)10-13)19(26)25(24-18)14-7-4-12(22)5-8-14/h4-11,24H,2-3H2,1H3/b23-11+
InChIKeyYOFPGQPVTGYADF-FOKLQQMPSA-N
XLogP5.31
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.31
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-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 3895148) is 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is YOFPGQPVTGYADF-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O/c1-2-3-18-15(11-23-13-6-9-16(20)17(21)10-13)19(26)25(24-18)14-7-4-12(22)5-8-14/h4-11,24H,2-3H2,1H3/b23-11+.
What are the key properties of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 392.26 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 3895148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).