1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile

C29H43N3O2 — CID 155436813

IUPAC1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@@]1(O)CCC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(=O)Cn4cc(C#N)cn4)CCCC[C@@H]32)C1
InChIInChI=1S/C29H43N3O2/c1-27(34)12-6-13-28(2)21(15-27)9-10-22-23-7-4-5-8-25(29(23,3)14-11-24(22)28)26(33)19-32-18-20(16-30)17-31-32/h17-18,21-25,34H,4-15,19H2,1-3H3/t21-,22+,23+,24+,25+,27-,28+,29+/m1/s1
InChIKeyNRSOKYMIJNGUPU-LOINIDTHSA-N
MW465.68 g/mol
LogP5.90
Rot. Bonds3

About 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 155436813) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID155436813
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@@]1(O)CCC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(=O)Cn4cc(C#N)cn4)CCCC[C@@H]32)C1
InChIInChI=1S/C29H43N3O2/c1-27(34)12-6-13-28(2)21(15-27)9-10-22-23-7-4-5-8-25(29(23,3)14-11-24(22)28)26(33)19-32-18-20(16-30)17-31-32/h17-18,21-25,34H,4-15,19H2,1-3H3/t21-,22+,23+,24+,25+,27-,28+,29+/m1/s1
InChIKeyNRSOKYMIJNGUPU-LOINIDTHSA-N
XLogP5.90
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[2-[(1S,2S,6S,8R,11S,12S,15S,16S)-2-ethyl-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436814
2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile
CID 167633072
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403444
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 138660804
1-[2-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(difluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403281
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carbonitrile
CID 134179554
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 134179871
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139363386
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,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,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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 155436813) is 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile is C[C@@]1(O)CCC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(=O)Cn4cc(C#N)cn4)CCCC[C@@H]32)C1.
What is the InChIKey of 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is NRSOKYMIJNGUPU-LOINIDTHSA-N. The full InChI is InChI=1S/C29H43N3O2/c1-27(34)12-6-13-28(2)21(15-27)9-10-22-23-7-4-5-8-25(29(23,3)14-11-24(22)28)26(33)19-32-18-20(16-30)17-31-32/h17-18,21-25,34H,4-15,19H2,1-3H3/t21-,22+,23+,24+,25+,27-,28+,29+/m1/s1.
What are the key properties of 1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 465.68 g/mol, XLogP of 5.90, 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,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155436813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).