1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C25H33F3N2O — CID 58330449

IUPAC1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCN1N=C(C(=O)C[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H33F3N2O/c1-5-11-30-21(16-7-6-8-18(12-16)25(26,27)28)15-20(29-30)22(31)14-19-13-17-9-10-24(19,4)23(17,2)3/h6-8,12,17,19,21H,5,9-11,13-15H2,1-4H3/t17-,19+,21?,24-/m0/s1
InChIKeyZELYDFXIQUUTFX-RFJKXHRSSA-N
MW434.55 g/mol
LogP6.64
Rot. Bonds6

About 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 58330449) has the molecular formula C25H33F3N2O and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID58330449
Molecular FormulaC25H33F3N2O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCN1N=C(C(=O)C[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H33F3N2O/c1-5-11-30-21(16-7-6-8-18(12-16)25(26,27)28)15-20(29-30)22(31)14-19-13-17-9-10-24(19,4)23(17,2)3/h6-8,12,17,19,21H,5,9-11,13-15H2,1-4H3/t17-,19+,21?,24-/m0/s1
InChIKeyZELYDFXIQUUTFX-RFJKXHRSSA-N
XLogP6.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone 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 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 58330449) is 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CCCN1N=C(C(=O)C[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is ZELYDFXIQUUTFX-RFJKXHRSSA-N. The full InChI is InChI=1S/C25H33F3N2O/c1-5-11-30-21(16-7-6-8-18(12-16)25(26,27)28)15-20(29-30)22(31)14-19-13-17-9-10-24(19,4)23(17,2)3/h6-8,12,17,19,21H,5,9-11,13-15H2,1-4H3/t17-,19+,21?,24-/m0/s1.
What are the key properties of 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 434.55 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 58330449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).