1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile

C25H37N3O — CID 174293091

IUPAC1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESCCC[C@@H]1C2CC[C@@]3(C)C(CC[C@@H]3C(=O)Cn3cc(C#N)cn3)[C@@H]2CC[C@@H]1CC
InChIInChI=1S/C25H37N3O/c1-4-6-19-18(5-2)7-8-21-20(19)11-12-25(3)22(21)9-10-23(25)24(29)16-28-15-17(13-26)14-27-28/h14-15,18-23H,4-12,16H2,1-3H3/t18-,19-,20?,21+,22?,23+,25-/m0/s1
InChIKeyPUOSYCVMRKXJEZ-DVODGMLTSA-N
MW395.59 g/mol
LogP5.62
Rot. Bonds6

About 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 174293091) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID174293091
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESCCC[C@@H]1C2CC[C@@]3(C)C(CC[C@@H]3C(=O)Cn3cc(C#N)cn3)[C@@H]2CC[C@@H]1CC
InChIInChI=1S/C25H37N3O/c1-4-6-19-18(5-2)7-8-21-20(19)11-12-25(3)22(21)9-10-23(25)24(29)16-28-15-17(13-26)14-27-28/h14-15,18-23H,4-12,16H2,1-3H3/t18-,19-,20?,21+,22?,23+,25-/m0/s1
InChIKeyPUOSYCVMRKXJEZ-DVODGMLTSA-N
XLogP5.62
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

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
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-[2-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147515304
1-[2-[(3R,5R,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]-2-oxoethyl]pyrazole-4-carbonitrile;methylidenephosphane
CID 167455083
1-[2-oxo-2-[(17S)-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]ethyl]pyrazole-4-carbonitrile
CID 134179554
ethyliodanuidylethane;1-[2-[(3R,5R,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]-2-oxoethyl]pyrazole-4-carbonitrile;methylidenephosphane
CID 167455084
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-piperazin-1-ylethanone
CID 144732787
1-[2-[(1S,2S,6S,8R,11S,12S,15S,16S)-2-ethyl-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436814
1-[2-[(3R,8R,9S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139297607
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 174293091) is 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile is CCC[C@@H]1C2CC[C@@]3(C)C(CC[C@@H]3C(=O)Cn3cc(C#N)cn3)[C@@H]2CC[C@@H]1CC.
What is the InChIKey of 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is PUOSYCVMRKXJEZ-DVODGMLTSA-N. The full InChI is InChI=1S/C25H37N3O/c1-4-6-19-18(5-2)7-8-21-20(19)11-12-25(3)22(21)9-10-23(25)24(29)16-28-15-17(13-26)14-27-28/h14-15,18-23H,4-12,16H2,1-3H3/t18-,19-,20?,21+,22?,23+,25-/m0/s1.
What are the key properties of 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 395.59 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 174293091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).