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

C29H39N3O2 — CID 139407734

IUPAC3-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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3[C@@H]3C[C@@H]3[C@@H]2C(=O)Cn2cc(C#N)c(C3CC3)n2)C1
InChIInChI=1S/C29H39N3O2/c1-28(34)9-7-19-17(12-28)5-6-21-20(19)8-10-29(2)25(21)22-11-23(22)26(29)24(33)15-32-14-18(13-30)27(31-32)16-3-4-16/h14,16-17,19-23,25-26,34H,3-12,15H2,1-2H3/t17-,19+,20-,21-,22-,23+,25-,26-,28-,29+/m1/s1
InChIKeyJSYPQPMRYHYHRY-TUTPBGOLSA-N
MW461.65 g/mol
LogP5.08
Rot. Bonds4

About 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

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 (PubChem CID 139407734) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID139407734
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name3-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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3[C@@H]3C[C@@H]3[C@@H]2C(=O)Cn2cc(C#N)c(C3CC3)n2)C1
InChIInChI=1S/C29H39N3O2/c1-28(34)9-7-19-17(12-28)5-6-21-20(19)8-10-29(2)25(21)22-11-23(22)26(29)24(33)15-32-14-18(13-30)27(31-32)16-3-4-16/h14,16-17,19-23,25-26,34H,3-12,15H2,1-2H3/t17-,19+,20-,21-,22-,23+,25-,26-,28-,29+/m1/s1
InChIKeyJSYPQPMRYHYHRY-TUTPBGOLSA-N
XLogP5.08
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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-[(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
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,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
2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 147264885
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-(5-methoxybenzotriazol-1-yl)ethanone
CID 153333755
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3[C@@H]3C[C@@H]3[C@@H]2C(=O)Cn2cc(C#N)c(C3CC3)n2)C1.
What is the InChIKey of 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?
The InChIKey is JSYPQPMRYHYHRY-TUTPBGOLSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-28(34)9-7-19-17(12-28)5-6-21-20(19)8-10-29(2)25(21)22-11-23(22)26(29)24(33)15-32-14-18(13-30)27(31-32)16-3-4-16/h14,16-17,19-23,25-26,34H,3-12,15H2,1-2H3/t17-,19+,20-,21-,22-,23+,25-,26-,28-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.65 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139407734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).