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

C29H45N3O — CID 167349881

IUPAC1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
SMILESCCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIInChI=1S/C29H45N3O/c1-4-5-12-29(33)14-11-23-22(15-29)6-7-25-24(23)10-13-28(3)26(8-9-27(25)28)20(2)18-32-19-21(16-30)17-31-32/h17,19-20,22-27,33H,4-15,18H2,1-3H3/t20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyMUDGWEHWQKBOEP-GCCTUIJTSA-N
MW451.70 g/mol
LogP6.58
Rot. Bonds6

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

1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile (PubChem CID 167349881) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
PubChem CID167349881
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Name1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
SMILESCCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIInChI=1S/C29H45N3O/c1-4-5-12-29(33)14-11-23-22(15-29)6-7-25-24(23)10-13-28(3)26(8-9-27(25)28)20(2)18-32-19-21(16-30)17-31-32/h17,19-20,22-27,33H,4-15,18H2,1-3H3/t20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyMUDGWEHWQKBOEP-GCCTUIJTSA-N
XLogP6.58
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367
1-[(2R)-2-hydroxy-2-[(3R,5R,8R,9R,10S,13S,14S)-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]ethyl]pyrazole-4-carbonitrile
CID 155349979
1-[2-[(1R,4R,4aS,4bR,6aR,8R,10aS,10bR,12aR)-8-hydroxy-4,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]propyl]pyrazole-4-carbonitrile
CID 155437816
1-[2-[(5R)-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-4-carbonitrile
CID 155733231
4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
CID 146659472
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-3-propyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 146659487
1-[(2R)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-cyclopropyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 169292452
1-[2-(6,7-diethyl-3a,7-dimethyl-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl)propyl]pyrazole-4-carbonitrile;ethane;methanol
CID 155733382
1-[(2S)-2-hydroxy-3-[(3R,5R,8R,9R,10S,13R,14S,17R)-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]propyl]pyrazole-4-carbonitrile
CID 171642713
1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpropyl]pyrazole-4-carbonitrile
CID 155339645
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]pyrazole-4-carbonitrile
CID 155349994

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile (CID 167349881) is 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile is CCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cn4cc(C#N)cn4)CC[C@@H]32)C1.
What is the InChIKey of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
The InChIKey is MUDGWEHWQKBOEP-GCCTUIJTSA-N. The full InChI is InChI=1S/C29H45N3O/c1-4-5-12-29(33)14-11-23-22(15-29)6-7-25-24(23)10-13-28(3)26(8-9-27(25)28)20(2)18-32-19-21(16-30)17-31-32/h17,19-20,22-27,33H,4-15,18H2,1-3H3/t20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile has a molecular weight of 451.70 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 167349881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).