1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile

C27H39N3O2 — CID 156859447

IUPAC1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3C[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIInChI=1S/C27H39N3O2/c1-26(32)9-8-24-19-7-10-27(2)22(12-23(31)17-30-16-18(14-28)15-29-30)5-6-25(27)20(11-19)3-4-21(24)13-26/h15-16,19-22,24-25,32H,3-13,17H2,1-2H3/t19-,20+,21+,22+,24+,25-,26+,27+/m0/s1
InChIKeyBBAYPOFYPISNMA-WFGYEWQASA-N
MW437.63 g/mol
LogP5.12
Rot. Bonds4

About 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile

1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile (PubChem CID 156859447) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile
PubChem CID156859447
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3C[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIInChI=1S/C27H39N3O2/c1-26(32)9-8-24-19-7-10-27(2)22(12-23(31)17-30-16-18(14-28)15-29-30)5-6-25(27)20(11-19)3-4-21(24)13-26/h15-16,19-22,24-25,32H,3-13,17H2,1-2H3/t19-,20+,21+,22+,24+,25-,26+,27+/m0/s1
InChIKeyBBAYPOFYPISNMA-WFGYEWQASA-N
XLogP5.12
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]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
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-[(2S)-2-hydroxy-3-[(3R,5R,8R,9R,10S,13R,14S,17R)-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]propyl]pyrazole-4-carbonitrile
CID 171642713
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-[3-[(3R,5S,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]-3-oxopropyl]pyrazole-4-carbonitrile
CID 156859431
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
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-[[(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-[2-[(3R,5R,8S,9R,10S,11R,13S,14S,17S)-3-hydroxy-11-methoxy-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 162697827
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile (CID 156859447) is 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3C[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.
What is the InChIKey of 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile?
The InChIKey is BBAYPOFYPISNMA-WFGYEWQASA-N. The full InChI is InChI=1S/C27H39N3O2/c1-26(32)9-8-24-19-7-10-27(2)22(12-23(31)17-30-16-18(14-28)15-29-30)5-6-25(27)20(11-19)3-4-21(24)13-26/h15-16,19-22,24-25,32H,3-13,17H2,1-2H3/t19-,20+,21+,22+,24+,25-,26+,27+/m0/s1.
What are the key properties of 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile?
1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile has a molecular weight of 437.63 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,2R,5R,7R,10R,11S,14R,15R)-5-hydroxy-5,15-dimethyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-oxopropyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 156859447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).