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

C26H35N3O2 — CID 139403318

IUPAC1-[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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC3C[C@]32C(=O)Cn2cc(C#N)cn2)C1
InChIInChI=1S/C26H35N3O2/c1-24(31)7-5-19-17(10-24)3-4-21-20(19)6-8-25(2)22(21)9-18-11-26(18,25)23(30)15-29-14-16(12-27)13-28-29/h13-14,17-22,31H,3-11,15H2,1-2H3/t17-,18?,19+,20-,21-,22+,24-,25+,26-/m1/s1
InChIKeyMWYNTMXNCBZNOY-BLPPVMLFSA-N
MW421.59 g/mol
LogP4.34
Rot. Bonds3

About 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

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 (PubChem CID 139403318) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID139403318
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-[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
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC3C[C@]32C(=O)Cn2cc(C#N)cn2)C1
InChIInChI=1S/C26H35N3O2/c1-24(31)7-5-19-17(10-24)3-4-21-20(19)6-8-25(2)22(21)9-18-11-26(18,25)23(30)15-29-14-16(12-27)13-28-29/h13-14,17-22,31H,3-11,15H2,1-2H3/t17-,18?,19+,20-,21-,22+,24-,25+,26-/m1/s1
InChIKeyMWYNTMXNCBZNOY-BLPPVMLFSA-N
XLogP4.34
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-[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,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 175061317
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-[(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-[(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-(4-methylpyrazol-1-yl)ethanone;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-3-carbonitrile;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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-N-phenyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-sulfonamide;1-[(1R,2S,4R,8S,9S,12R,13S,16R,18R)-16-hydroxy-6,9,16-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-8-yl]-2-(triazol-2-yl)ethanone
CID 163941778
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC3C[C@]32C(=O)Cn2cc(C#N)cn2)C1.
What is the InChIKey of 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?
The InChIKey is MWYNTMXNCBZNOY-BLPPVMLFSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-24(31)7-5-19-17(10-24)3-4-21-20(19)6-8-25(2)22(21)9-18-11-26(18,25)23(30)15-29-14-16(12-27)13-28-29/h13-14,17-22,31H,3-11,15H2,1-2H3/t17-,18?,19+,20-,21-,22+,24-,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.59 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139403318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).