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

C24H26F4N2O — CID 58330497

IUPAC1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCCCN1N=C(C(=O)CCc2cccc(C(F)(F)F)c2)CC1c1cccc(F)c1
InChIInChI=1S/C24H26F4N2O/c1-2-3-4-13-30-22(18-8-6-10-20(25)15-18)16-21(29-30)23(31)12-11-17-7-5-9-19(14-17)24(26,27)28/h5-10,14-15,22H,2-4,11-13,16H2,1H3
InChIKeyANFOBOAUOZRKHZ-UHFFFAOYSA-N
MW434.48 g/mol
LogP6.34
Rot. Bonds9

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

1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 58330497) has the molecular formula C24H26F4N2O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID58330497
Molecular FormulaC24H26F4N2O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCCCN1N=C(C(=O)CCc2cccc(C(F)(F)F)c2)CC1c1cccc(F)c1
InChIInChI=1S/C24H26F4N2O/c1-2-3-4-13-30-22(18-8-6-10-20(25)15-18)16-21(29-30)23(31)12-11-17-7-5-9-19(14-17)24(26,27)28/h5-10,14-15,22H,2-4,11-13,16H2,1H3
InChIKeyANFOBOAUOZRKHZ-UHFFFAOYSA-N
XLogP6.34
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 58330497) is 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is CCCCCN1N=C(C(=O)CCc2cccc(C(F)(F)F)c2)CC1c1cccc(F)c1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is ANFOBOAUOZRKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O/c1-2-3-4-13-30-22(18-8-6-10-20(25)15-18)16-21(29-30)23(31)12-11-17-7-5-9-19(14-17)24(26,27)28/h5-10,14-15,22H,2-4,11-13,16H2,1H3.
What are the key properties of 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 434.48 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 58330497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).