2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile

C28H43N3O2 — CID 163412243

IUPAC2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile
SMILESCC[C@@]1(O)CC[C@H]2C[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)C(C(=O)CN4CC(C#N)C=N4)CC[C@@H]32)C1
InChIInChI=1S/C28H43N3O2/c1-4-28(33)12-8-21-13-19(14-28)7-10-26(2)22(21)9-11-27(3)23(5-6-25(26)27)24(32)18-31-17-20(15-29)16-30-31/h16,19-23,25,33H,4-14,17-18H2,1-3H3/t19-,20?,21+,22-,23?,25+,26-,27-,28-/m1/s1
InChIKeyABMAVXRTZAUZQN-ZAHDKTQLSA-N
MW453.67 g/mol
LogP5.19
Rot. Bonds4

About 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile

2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile (PubChem CID 163412243) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile
PubChem CID163412243
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile
SMILESCC[C@@]1(O)CC[C@H]2C[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)C(C(=O)CN4CC(C#N)C=N4)CC[C@@H]32)C1
InChIInChI=1S/C28H43N3O2/c1-4-28(33)12-8-21-13-19(14-28)7-10-26(2)22(21)9-11-27(3)23(5-6-25(26)27)24(32)18-31-17-20(15-29)16-30-31/h16,19-23,25,33H,4-14,17-18H2,1-3H3/t19-,20?,21+,22-,23?,25+,26-,27-,28-/m1/s1
InChIKeyABMAVXRTZAUZQN-ZAHDKTQLSA-N
XLogP5.19
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-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-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123331686
1-[5-(2-cyclopropylethynyl)-5-hydroxy-15-methyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-(triazol-2-yl)ethanone
CID 123898263
1-[(3R,5S,9R,10S,14S,17S)-3-ethyl-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]-2-(5-methyltetrazol-2-yl)ethanone
CID 163618994
1-(3-ethyl-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)-2-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 123964872
1-[2-[(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 165007534
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-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]-2-(triazol-2-yl)ethanone
CID 118442429
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-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]-2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587
1-[5-(2-ethyl-4-hydroxy-4-methylcyclohexyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 123899007
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-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]-2-(6-fluorobenzotriazol-1-yl)ethanone
CID 86296015
1-[2-[(3R,5R,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]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147742920
1-[2-[(3R,8R,9R,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]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162747356
1-[2-[(3R,8R,9R,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]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167004299

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile?
The IUPAC name of 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile (CID 163412243) is 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile.
What is the SMILES notation for 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile?
The canonical SMILES for 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile is CC[C@@]1(O)CC[C@H]2C[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)C(C(=O)CN4CC(C#N)C=N4)CC[C@@H]32)C1.
What is the InChIKey of 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile?
The InChIKey is ABMAVXRTZAUZQN-ZAHDKTQLSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-4-28(33)12-8-21-13-19(14-28)7-10-26(2)22(21)9-11-27(3)23(5-6-25(26)27)24(32)18-31-17-20(15-29)16-30-31/h16,19-23,25,33H,4-14,17-18H2,1-3H3/t19-,20?,21+,22-,23?,25+,26-,27-,28-/m1/s1.
What are the key properties of 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile?
2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile has a molecular weight of 453.67 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile is sourced from PubChem (CID 163412243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).