1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile

C27H39N3O2 — CID 145443264

About 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 145443264) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile
• PubChem CID: 145443264
• Molecular Formula: C27H39N3O2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.30
• IUPAC Name: 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile
• SMILES: COC1CC2CC(C)CCC2(C)C2CCC3(C)C(C(=O)Cn4cc(C#N)cn4)CCC3C12
• InChI: InChI=1S/C27H39N3O2/c1-17-7-9-26(2)19(11-17)12-24(32-4)25-21-6-5-20(27(21,3)10-8-22(25)26)23(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-22,24-25H,5-12,16H2,1-4H3
• InChIKey: YXTATBDGTFIGSU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 67.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile (CID 145443264) is 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile is COC1CC2CC(C)CCC2(C)C2CCC3(C)C(C(=O)Cn4cc(C#N)cn4)CCC3C12.

What is the InChIKey of 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile?

The InChIKey is YXTATBDGTFIGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17-7-9-26(2)19(11-17)12-24(32-4)25-21-6-5-20(27(21,3)10-8-22(25)26)23(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-22,24-25H,5-12,16H2,1-4H3.

What are the key properties of 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile?

1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 437.63 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 145443264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).