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

C29H45N3 — CID 155733178

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

1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile (PubChem CID 155733178) has the molecular formula C29H45N3 and a molecular weight of 435.70 g/mol. Its IUPAC name is 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile
• PubChem CID: 155733178
• Molecular Formula: C29H45N3
• Molecular Weight: 435.70 g/mol
• Exact Mass: 435.36
• IUPAC Name: 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile
• SMILES: CCCC1CCC2C3CCC4(C)C(C(C)Cn5ccc(C#N)n5)CCC4C3CCC2(C)C1
• InChI: InChI=1S/C29H45N3/c1-5-6-21-7-8-26-23-12-15-29(4)25(20(2)19-32-16-13-22(18-30)31-32)9-10-27(29)24(23)11-14-28(26,3)17-21/h13,16,20-21,23-27H,5-12,14-15,17,19H2,1-4H3
• InChIKey: WWLZZXKWGRVJJC-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile (CID 155733178) is 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile.

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

The canonical SMILES for 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile is CCCC1CCC2C3CCC4(C)C(C(C)Cn5ccc(C#N)n5)CCC4C3CCC2(C)C1.

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

The InChIKey is WWLZZXKWGRVJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3/c1-5-6-21-7-8-26-23-12-15-29(4)25(20(2)19-32-16-13-22(18-30)31-32)9-10-27(29)24(23)11-14-28(26,3)17-21/h13,16,20-21,23-27H,5-12,14-15,17,19H2,1-4H3.

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

1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile has a molecular weight of 435.70 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 155733178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).