3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one

C25H31FN2O — CID 58330445

IUPAC3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one
SMILESCCCCCN1N=C(C(=O)CC(C)(C)c2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C25H31FN2O/c1-4-5-9-16-28-23(19-10-7-6-8-11-19)17-22(27-28)24(29)18-25(2,3)20-12-14-21(26)15-13-20/h6-8,10-15,23H,4-5,9,16-18H2,1-3H3
InChIKeyJWDWFOBKQCMIPP-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.06
Rot. Bonds9

About 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one

3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one (PubChem CID 58330445) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one
PubChem CID58330445
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one
SMILESCCCCCN1N=C(C(=O)CC(C)(C)c2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C25H31FN2O/c1-4-5-9-16-28-23(19-10-7-6-8-11-19)17-22(27-28)24(29)18-25(2,3)20-12-14-21(26)15-13-20/h6-8,10-15,23H,4-5,9,16-18H2,1-3H3
InChIKeyJWDWFOBKQCMIPP-UHFFFAOYSA-N
XLogP6.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one (CID 58330445) is 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one is CCCCCN1N=C(C(=O)CC(C)(C)c2ccc(F)cc2)CC1c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one?
The InChIKey is JWDWFOBKQCMIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-4-5-9-16-28-23(19-10-7-6-8-11-19)17-22(27-28)24(29)18-25(2,3)20-12-14-21(26)15-13-20/h6-8,10-15,23H,4-5,9,16-18H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one?
3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one has a molecular weight of 394.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one is sourced from PubChem (CID 58330445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).