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

C30H41N3O2 — CID 139407735

IUPAC5-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
SMILESC[C@H]1[C@@H]2[C@H]1[C@H](C(=O)Cn1ncc(C#N)c1C1CC1)[C@@]1(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]21
InChIInChI=1S/C30H41N3O2/c1-16-24-25(16)27(23(34)15-33-28(17-4-5-17)19(13-31)14-32-33)30(3)11-9-21-20-8-10-29(2,35)12-18(20)6-7-22(21)26(24)30/h14,16-18,20-22,24-27,35H,4-12,15H2,1-3H3/t16-,18+,20-,21+,22+,24+,25-,26+,27-,29+,30-/m0/s1
InChIKeyJOJAMHRCXXAYIB-YYFKJRORSA-N
MW475.68 g/mol
LogP5.32
Rot. Bonds4

About 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

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 (PubChem CID 139407735) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID139407735
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC Name5-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
SMILESC[C@H]1[C@@H]2[C@H]1[C@H](C(=O)Cn1ncc(C#N)c1C1CC1)[C@@]1(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]21
InChIInChI=1S/C30H41N3O2/c1-16-24-25(16)27(23(34)15-33-28(17-4-5-17)19(13-31)14-32-33)30(3)11-9-21-20-8-10-29(2,35)12-18(20)6-7-22(21)26(24)30/h14,16-18,20-22,24-27,35H,4-12,15H2,1-3H3/t16-,18+,20-,21+,22+,24+,25-,26+,27-,29+,30-/m0/s1
InChIKeyJOJAMHRCXXAYIB-YYFKJRORSA-N
XLogP5.32
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
CID 146960917
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-[(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
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-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,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,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
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,4R,4aS,4bR,6aR,8R,10aS,10bR,12aR)-8-hydroxy-4,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]propyl]pyrazole-4-carbonitrile
CID 155437816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H]2[C@H]1[C@H](C(=O)Cn1ncc(C#N)c1C1CC1)[C@@]1(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]21.
What is the InChIKey of 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?
The InChIKey is JOJAMHRCXXAYIB-YYFKJRORSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-16-24-25(16)27(23(34)15-33-28(17-4-5-17)19(13-31)14-32-33)30(3)11-9-21-20-8-10-29(2,35)12-18(20)6-7-22(21)26(24)30/h14,16-18,20-22,24-27,35H,4-12,15H2,1-3H3/t16-,18+,20-,21+,22+,24+,25-,26+,27-,29+,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.68 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139407735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).