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

C25H33F3N2O — CID 58330447

IUPAC1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](CC(=O)C1=NN(CCCC(F)(F)F)C(c3ccccc3)C1)C2
InChIInChI=1S/C25H33F3N2O/c1-23(2)18-10-12-24(23,3)19(14-18)15-22(31)20-16-21(17-8-5-4-6-9-17)30(29-20)13-7-11-25(26,27)28/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3/t18-,19+,21?,24-/m0/s1
InChIKeyZGAUXAIBJWRMDM-BVQBTSEISA-N
MW434.55 g/mol
LogP6.55
Rot. Bonds7

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

1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 58330447) has the molecular formula C25H33F3N2O and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID58330447
Molecular FormulaC25H33F3N2O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](CC(=O)C1=NN(CCCC(F)(F)F)C(c3ccccc3)C1)C2
InChIInChI=1S/C25H33F3N2O/c1-23(2)18-10-12-24(23,3)19(14-18)15-22(31)20-16-21(17-8-5-4-6-9-17)30(29-20)13-7-11-25(26,27)28/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3/t18-,19+,21?,24-/m0/s1
InChIKeyZGAUXAIBJWRMDM-BVQBTSEISA-N
XLogP6.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-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-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 58330447) is 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-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-[3-phenyl-2-(4,4,4-trifluorobutyl)-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-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](CC(=O)C1=NN(CCCC(F)(F)F)C(c3ccccc3)C1)C2.
What is the InChIKey of 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is ZGAUXAIBJWRMDM-BVQBTSEISA-N. The full InChI is InChI=1S/C25H33F3N2O/c1-23(2)18-10-12-24(23,3)19(14-18)15-22(31)20-16-21(17-8-5-4-6-9-17)30(29-20)13-7-11-25(26,27)28/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3/t18-,19+,21?,24-/m0/s1.
What are the key properties of 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[3-phenyl-2-(4,4,4-trifluorobutyl)-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 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-2-(4,4,4-trifluorobutyl)-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 58330447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).