1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane

C30H51N3O — CID 155733170

IUPAC1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane
SMILESCC.CCCCC1(C)CCC2C(CCC3(C)C(C(O)Cn4ccc(C#N)n4)CCC23)C1CCC
InChIInChI=1S/C28H45N3O.C2H6/c1-5-7-14-27(3)15-11-22-21(23(27)8-6-2)12-16-28(4)24(22)9-10-25(28)26(32)19-31-17-13-20(18-29)30-31;1-2/h13,17,21-26,32H,5-12,14-16,19H2,1-4H3;1-2H3
InChIKeyUUEQBAOJWPKRPL-UHFFFAOYSA-N
MW469.76 g/mol
LogP7.61
Rot. Bonds8

About 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane

1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane (PubChem CID 155733170) has the molecular formula C30H51N3O and a molecular weight of 469.76 g/mol. Its IUPAC name is 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane.

Molecular Properties

Compound Name1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane
PubChem CID155733170
Molecular FormulaC30H51N3O
Molecular Weight469.76 g/mol
Exact Mass469.40
IUPAC Name1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane
SMILESCC.CCCCC1(C)CCC2C(CCC3(C)C(C(O)Cn4ccc(C#N)n4)CCC23)C1CCC
InChIInChI=1S/C28H45N3O.C2H6/c1-5-7-14-27(3)15-11-22-21(23(27)8-6-2)12-16-28(4)24(22)9-10-25(28)26(32)19-31-17-13-20(18-29)30-31;1-2/h13,17,21-26,32H,5-12,14-16,19H2,1-4H3;1-2H3
InChIKeyUUEQBAOJWPKRPL-UHFFFAOYSA-N
XLogP7.61
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane with MolForge

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Related Compounds

1-[2-(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-3-carbonitrile
CID 155733178
1-[(2S)-2-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 174138178
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-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]butyl]pyrazole-3-carbonitrile
CID 169292564
1-[(2R)-2-[(3S,5R,8R,13S,17R)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 146659829
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-[(3R,5R,8R,9R,10S,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-3-carbonitrile
CID 139298019
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-[(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-[(5R)-3-(ethoxymethyl)-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-ylpyrazol-1-yl)ethanol
CID 155733388
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-[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-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 130354412

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane?
The IUPAC name of 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane (CID 155733170) is 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane.
What is the SMILES notation for 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane?
The canonical SMILES for 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane is CC.CCCCC1(C)CCC2C(CCC3(C)C(C(O)Cn4ccc(C#N)n4)CCC23)C1CCC.
What is the InChIKey of 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane?
The InChIKey is UUEQBAOJWPKRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O.C2H6/c1-5-7-14-27(3)15-11-22-21(23(27)8-6-2)12-16-28(4)24(22)9-10-25(28)26(32)19-31-17-13-20(18-29)30-31;1-2/h13,17,21-26,32H,5-12,14-16,19H2,1-4H3;1-2H3.
What are the key properties of 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane?
1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane has a molecular weight of 469.76 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-butyl-3a,7-dimethyl-6-propyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-hydroxyethyl]pyrazole-3-carbonitrile;ethane is sourced from PubChem (CID 155733170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).