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

C20H20FN3O — CID 705118

IUPAC2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C20H20FN3O/c1-3-4-19-18(13-22-16-9-5-14(2)6-10-16)20(25)24(23-19)17-11-7-15(21)8-12-17/h5-13,23H,3-4H2,1-2H3/b22-13+
InChIKeyGDNSECDLHDQDAD-LPYMAVHISA-N
MW337.40 g/mol
LogP4.32
Rot. Bonds5

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

2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 705118) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
PubChem CID705118
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(C)cc1
InChIInChI=1S/C20H20FN3O/c1-3-4-19-18(13-22-16-9-5-14(2)6-10-16)20(25)24(23-19)17-11-7-15(21)8-12-17/h5-13,23H,3-4H2,1-2H3/b22-13+
InChIKeyGDNSECDLHDQDAD-LPYMAVHISA-N
XLogP4.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.32
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-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one (CID 705118) is 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is GDNSECDLHDQDAD-LPYMAVHISA-N. The full InChI is InChI=1S/C20H20FN3O/c1-3-4-19-18(13-22-16-9-5-14(2)6-10-16)20(25)24(23-19)17-11-7-15(21)8-12-17/h5-13,23H,3-4H2,1-2H3/b22-13+.
What are the key properties of 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 337.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(4-methylphenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 705118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).