3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one

C25H30F2N2O — CID 58330462

IUPAC3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one
SMILESCCCCCN1N=C(C(=O)CC(C)(C)c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O/c1-4-5-6-15-29-23(18-7-11-20(26)12-8-18)16-22(28-29)24(30)17-25(2,3)19-9-13-21(27)14-10-19/h7-14,23H,4-6,15-17H2,1-3H3
InChIKeyYROBWBQKKGYAFP-UHFFFAOYSA-N
MW412.52 g/mol
LogP6.19
Rot. Bonds9

About 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one

3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one (PubChem CID 58330462) has the molecular formula C25H30F2N2O and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one
PubChem CID58330462
Molecular FormulaC25H30F2N2O
Molecular Weight412.52 g/mol
Exact Mass412.23
IUPAC Name3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one
SMILESCCCCCN1N=C(C(=O)CC(C)(C)c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O/c1-4-5-6-15-29-23(18-7-11-20(26)12-8-18)16-22(28-29)24(30)17-25(2,3)19-9-13-21(27)14-10-19/h7-14,23H,4-6,15-17H2,1-3H3
InChIKeyYROBWBQKKGYAFP-UHFFFAOYSA-N
XLogP6.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.19
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)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-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)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one (CID 58330462) is 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one is CCCCCN1N=C(C(=O)CC(C)(C)c2ccc(F)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one?
The InChIKey is YROBWBQKKGYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O/c1-4-5-6-15-29-23(18-7-11-20(26)12-8-18)16-22(28-29)24(30)17-25(2,3)19-9-13-21(27)14-10-19/h7-14,23H,4-6,15-17H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one?
3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one has a molecular weight of 412.52 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58330462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).