8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile

C29H45N3O — CID 163383794

IUPAC8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile
SMILESCC.CC1CCC2C(CCC3C2CCC2(C)CC4CC4CC32)C1.N#Cc1cnn(CC=O)c1
InChIInChI=1S/C21H34.C6H5N3O.C2H6/c1-13-3-5-17-14(9-13)4-6-19-18(17)7-8-21(2)12-16-10-15(16)11-20(19)21;7-3-6-4-8-9(5-6)1-2-10;1-2/h13-20H,3-12H2,1-2H3;2,4-5H,1H2;1-2H3
InChIKeyQMQBSTFRICSWAT-UHFFFAOYSA-N
MW451.70 g/mol
LogP6.89
Rot. Bonds2

About 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile

8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile (PubChem CID 163383794) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile
PubChem CID163383794
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Name8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile
SMILESCC.CC1CCC2C(CCC3C2CCC2(C)CC4CC4CC32)C1.N#Cc1cnn(CC=O)c1
InChIInChI=1S/C21H34.C6H5N3O.C2H6/c1-13-3-5-17-14(9-13)4-6-19-18(17)7-8-21(2)12-16-10-15(16)11-20(19)21;7-3-6-4-8-9(5-6)1-2-10;1-2/h13-20H,3-12H2,1-2H3;2,4-5H,1H2;1-2H3
InChIKeyQMQBSTFRICSWAT-UHFFFAOYSA-N
XLogP6.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
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
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-(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-[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)-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
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-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155752348
1-[2-[(1R,2S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403318
1-[[(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]sulfinylmethyl]pyrazole-4-carbonitrile
CID 155385029
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350102
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350095

Frequently Asked Questions

What is the IUPAC name of 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile?
The IUPAC name of 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile (CID 163383794) is 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile is CC.CC1CCC2C(CCC3C2CCC2(C)CC4CC4CC32)C1.N#Cc1cnn(CC=O)c1.
What is the InChIKey of 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile?
The InChIKey is QMQBSTFRICSWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34.C6H5N3O.C2H6/c1-13-3-5-17-14(9-13)4-6-19-18(17)7-8-21(2)12-16-10-15(16)11-20(19)21;7-3-6-4-8-9(5-6)1-2-10;1-2/h13-20H,3-12H2,1-2H3;2,4-5H,1H2;1-2H3.
What are the key properties of 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile?
8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile has a molecular weight of 451.70 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 163383794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).