1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile

C30H41N3O2 — CID 175722949

IUPAC1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(CC(=C=O)[C@H]2[C@H]3CCCC3C3C4CCC5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)cc1C#N
InChIInChI=1S/C30H41N3O2/c1-18-20(14-31)15-33(32-18)16-21(17-34)27-24-5-4-6-25(24)28-26-8-7-19-13-29(2,35)11-9-22(19)23(26)10-12-30(27,28)3/h15,19,22-28,35H,4-13,16H2,1-3H3/t19?,22-,23+,24-,25?,26?,27-,28?,29+,30+/m0/s1
InChIKeyKXBZDEPJRWLNHW-SPZYLPMOSA-N
MW475.68 g/mol
LogP5.48
Rot. Bonds3

About 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile

1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 175722949) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile
PubChem CID175722949
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC Name1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(CC(=C=O)[C@H]2[C@H]3CCCC3C3C4CCC5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)cc1C#N
InChIInChI=1S/C30H41N3O2/c1-18-20(14-31)15-33(32-18)16-21(17-34)27-24-5-4-6-25(24)28-26-8-7-19-13-29(2,35)11-9-22(19)23(26)10-12-30(27,28)3/h15,19,22-28,35H,4-13,16H2,1-3H3/t19?,22-,23+,24-,25?,26?,27-,28?,29+,30+/m0/s1
InChIKeyKXBZDEPJRWLNHW-SPZYLPMOSA-N
XLogP5.48
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]-3-methylpyrazole-4-carbonitrile
CID 155385044
3-cyclopropyl-1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407734
1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-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-oxoprop-2-enyl]pyrazole-4-carbonitrile
CID 153333810
3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione
CID 153333803
5-cyclopropyl-1-[2-[(1R,2R,3R,4S,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407735
1-[2-[(3R,5R,8R,9R,10S,13R,14S,17S)-15-fluoro-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 139408015
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-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 167539581
2-(4-chloropyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 139408249
1-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 175723007
2-(4-ethylpyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 156680580
1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-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 139408018
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile (CID 175722949) is 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(CC(=C=O)[C@H]2[C@H]3CCCC3C3C4CCC5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)cc1C#N.
What is the InChIKey of 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is KXBZDEPJRWLNHW-SPZYLPMOSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-18-20(14-31)15-33(32-18)16-21(17-34)27-24-5-4-6-25(24)28-26-8-7-19-13-29(2,35)11-9-22(19)23(26)10-12-30(27,28)3/h15,19,22-28,35H,4-13,16H2,1-3H3/t19?,22-,23+,24-,25?,26?,27-,28?,29+,30+/m0/s1.
What are the key properties of 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile?
1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 475.68 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 175722949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).