1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile

C27H39N3O — CID 156859421

IUPAC1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(=O)[C@@H](C)n4cc(C#N)cn4)CC[C@@H]32)C1
InChIInChI=1S/C27H39N3O/c1-17-4-7-22-20(12-17)5-8-24-23(22)10-11-27(3)21(6-9-25(24)27)13-26(31)18(2)30-16-19(14-28)15-29-30/h15-18,20-25H,4-13H2,1-3H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+/m0/s1
InChIKeyIZNNBQFJZHRKCJ-ZMOOLDGWSA-N
MW421.63 g/mol
LogP6.18
Rot. Bonds4

About 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile

1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile (PubChem CID 156859421) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
PubChem CID156859421
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(=O)[C@@H](C)n4cc(C#N)cn4)CC[C@@H]32)C1
InChIInChI=1S/C27H39N3O/c1-17-4-7-22-20(12-17)5-8-24-23(22)10-11-27(3)21(6-9-25(24)27)13-26(31)18(2)30-16-19(14-28)15-29-30/h15-18,20-25H,4-13H2,1-3H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+/m0/s1
InChIKeyIZNNBQFJZHRKCJ-ZMOOLDGWSA-N
XLogP6.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]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

carbonic acid;1-[2-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;ethane
CID 156845765
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)-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]-1-oxopropan-2-yl]pyrazole-4-carbonitrile
CID 121286837
1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
CID 155733161
1-[[[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]sulfonimidoyl]methyl]pyrazole-4-carbonitrile
CID 155395278
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
CID 171642821
8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile
CID 163383794
1-[2-[(1R,3S,5R,6S,7S,10R,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407652
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-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155751490
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile
CID 156859447

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile (CID 156859421) is 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile is C[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(=O)[C@@H](C)n4cc(C#N)cn4)CC[C@@H]32)C1.
What is the InChIKey of 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile?
The InChIKey is IZNNBQFJZHRKCJ-ZMOOLDGWSA-N. The full InChI is InChI=1S/C27H39N3O/c1-17-4-7-22-20(12-17)5-8-24-23(22)10-11-27(3)21(6-9-25(24)27)13-26(31)18(2)30-16-19(14-28)15-29-30/h15-18,20-25H,4-13H2,1-3H3/t17-,18+,20+,21+,22-,23+,24+,25-,27+/m0/s1.
What are the key properties of 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile?
1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile has a molecular weight of 421.63 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 156859421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).