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

C27H40N2O2 — CID 156680580

IUPAC2-(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
SMILESCCc1cnn(CC(=O)[C@H]2[C@H]3C[C@H]3[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C27H40N2O2/c1-4-16-13-28-29(14-16)15-23(30)25-22-11-21(22)24-20-6-5-17-12-26(2,31)9-7-18(17)19(20)8-10-27(24,25)3/h13-14,17-22,24-25,31H,4-12,15H2,1-3H3/t17-,18+,19-,20-,21-,22+,24-,25-,26-,27+/m1/s1
InChIKeyBQVTVNMCTDXCRX-HUFORWKYSA-N
MW424.63 g/mol
LogP4.89
Rot. Bonds4

About 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

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 (PubChem CID 156680580) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID156680580
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name2-(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
SMILESCCc1cnn(CC(=O)[C@H]2[C@H]3C[C@H]3[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C27H40N2O2/c1-4-16-13-28-29(14-16)15-23(30)25-22-11-21(22)24-20-6-5-17-12-26(2,31)9-7-18(17)19(20)8-10-27(24,25)3/h13-14,17-22,24-25,31H,4-12,15H2,1-3H3/t17-,18+,19-,20-,21-,22+,24-,25-,26-,27+/m1/s1
InChIKeyBQVTVNMCTDXCRX-HUFORWKYSA-N
XLogP4.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(3R,5R,8R,9R,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]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-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]ethanone
CID 86293134
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
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
1-[(3R,5R,9R,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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 162620431
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
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
2-bromo-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]ethanone;2-(4-ethylpyrazol-1-yl)-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]ethanone;4-methyl-1H-pyrazole
CID 157347765
1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155396283
1-[(3R,5R,10S,13S,16S)-16-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-(4-isocyanopyrazol-1-yl)ethanone
CID 156680569
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cnn(CC(=O)[C@H]2[C@H]3C[C@H]3[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1.
What is the InChIKey of 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?
The InChIKey is BQVTVNMCTDXCRX-HUFORWKYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-4-16-13-28-29(14-16)15-23(30)25-22-11-21(22)24-20-6-5-17-12-26(2,31)9-7-18(17)19(20)8-10-27(24,25)3/h13-14,17-22,24-25,31H,4-12,15H2,1-3H3/t17-,18+,19-,20-,21-,22+,24-,25-,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.63 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156680580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).