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

C27H39N3O2 — CID 175061317

IUPAC1-[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
SMILESC[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@](C)(O)CC[C@@H]32)[C@@H]2CCCC[C@@H](C(=O)Cn3cc(C#N)cn3)[C@H]21
InChIInChI=1S/C27H39N3O2/c1-17-11-24-20-9-10-27(2,32)12-19(20)7-8-21(24)22-5-3-4-6-23(26(17)22)25(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-24,26,32H,3-12,16H2,1-2H3/t17-,19+,20-,21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyBDYXONVAOANXKB-RJVPJWIESA-N
MW437.63 g/mol
LogP4.98
Rot. Bonds3

About 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

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 (PubChem CID 175061317) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175061317
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name1-[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
SMILESC[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@](C)(O)CC[C@@H]32)[C@@H]2CCCC[C@@H](C(=O)Cn3cc(C#N)cn3)[C@H]21
InChIInChI=1S/C27H39N3O2/c1-17-11-24-20-9-10-27(2,32)12-19(20)7-8-21(24)22-5-3-4-6-23(26(17)22)25(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-24,26,32H,3-12,16H2,1-2H3/t17-,19+,20-,21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyBDYXONVAOANXKB-RJVPJWIESA-N
XLogP4.98
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-[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
1-[2-[(1S,5R,7R,10S,11R,14S,15S,18S)-7-hydroxy-7,14-dimethyl-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162697859
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-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 175056813
1-[2-[(3R,5R,8S,9R,10S,11R,13S,14S,17S)-3-hydroxy-11-methoxy-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 162697827
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-[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-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155751490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@](C)(O)CC[C@@H]32)[C@@H]2CCCC[C@@H](C(=O)Cn3cc(C#N)cn3)[C@H]21.
What is the InChIKey of 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?
The InChIKey is BDYXONVAOANXKB-RJVPJWIESA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17-11-24-20-9-10-27(2,32)12-19(20)7-8-21(24)22-5-3-4-6-23(26(17)22)25(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-24,26,32H,3-12,16H2,1-2H3/t17-,19+,20-,21-,22-,23-,24+,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.63 g/mol, XLogP of 4.98, 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,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 is sourced from PubChem (CID 175061317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).