1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C25H35F3N2O2 — CID 123942674

About 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 123942674) has the molecular formula C25H35F3N2O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 123942674
• Molecular Formula: C25H35F3N2O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.27
• IUPAC Name: 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C(F)(F)F)cn4)CCC32)C1
• InChI: InChI=1S/C25H35F3N2O2/c1-23(32)9-7-17-15(11-23)3-4-19-18(17)8-10-24(2)20(19)5-6-21(24)22(31)14-30-13-16(12-29-30)25(26,27)28/h12-13,15,17-21,32H,3-11,14H2,1-2H3
• InChIKey: AIWVTTHGPMLGPT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 123942674) is 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C(F)(F)F)cn4)CCC32)C1.

What is the InChIKey of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is AIWVTTHGPMLGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N2O2/c1-23(32)9-7-17-15(11-23)3-4-19-18(17)8-10-24(2)20(19)5-6-21(24)22(31)14-30-13-16(12-29-30)25(26,27)28/h12-13,15,17-21,32H,3-11,14H2,1-2H3.

What are the key properties of 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 123942674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).