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

C32H57N3O — CID 155733382

IUPAC1-[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
SMILESCC.CCCC1(CC)C2CCC3(C)C(C(C)Cn4cc(C#N)cn4)CCC3C2CCC1(C)CC.CO
InChIInChI=1S/C29H47N3.C2H6.CH4O/c1-7-14-29(9-3)26-13-16-28(6)24(21(4)19-32-20-22(17-30)18-31-32)10-11-25(28)23(26)12-15-27(29,5)8-2;2*1-2/h18,20-21,23-26H,7-16,19H2,1-6H3;1-2H3;2H,1H3
InChIKeyGHVWIMCMSHJQSA-UHFFFAOYSA-N
MW499.83 g/mol
LogP8.49
Rot. Bonds7

About 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

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 (PubChem CID 155733382) has the molecular formula C32H57N3O and a molecular weight of 499.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155733382
Molecular FormulaC32H57N3O
Molecular Weight499.83 g/mol
Exact Mass499.45
IUPAC Name1-[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
SMILESCC.CCCC1(CC)C2CCC3(C)C(C(C)Cn4cc(C#N)cn4)CCC3C2CCC1(C)CC.CO
InChIInChI=1S/C29H47N3.C2H6.CH4O/c1-7-14-29(9-3)26-13-16-28(6)24(21(4)19-32-20-22(17-30)18-31-32)10-11-25(28)23(26)12-15-27(29,5)8-2;2*1-2/h18,20-21,23-26H,7-16,19H2,1-6H3;1-2H3;2H,1H3
InChIKeyGHVWIMCMSHJQSA-UHFFFAOYSA-N
XLogP8.49
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-[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
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-[(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
1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile
CID 155752668
1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile
CID 155438700
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,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
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-[(2S)-2-[(4R,4aR,4bS,6aR,8S,10aS,10bR,12aR)-4b-iodo-4,8,12a-trimethyl-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]propyl]pyrazole-4-carbonitrile
CID 170123724
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCCC1(CC)C2CCC3(C)C(C(C)Cn4cc(C#N)cn4)CCC3C2CCC1(C)CC.CO.
What is the InChIKey of 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?
The InChIKey is GHVWIMCMSHJQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3.C2H6.CH4O/c1-7-14-29(9-3)26-13-16-28(6)24(21(4)19-32-20-22(17-30)18-31-32)10-11-25(28)23(26)12-15-27(29,5)8-2;2*1-2/h18,20-21,23-26H,7-16,19H2,1-6H3;1-2H3;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 499.83 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155733382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).