1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile

C28H41N3O — CID 155438700

IUPAC1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile
SMILESCC(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H41N3O/c1-19(17-31-18-20(15-29)16-30-31)23-7-8-24-22-6-5-21-9-11-26(2,32)13-14-27(21,3)25(22)10-12-28(23,24)4/h5,16,18-19,22-25,32H,6-14,17H2,1-4H3/t19?,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeySESMRIHTXDZXFT-LULOSRTOSA-N
MW435.66 g/mol
LogP6.11
Rot. Bonds3

About 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile

1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile (PubChem CID 155438700) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile
PubChem CID155438700
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Name1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile
SMILESCC(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H41N3O/c1-19(17-31-18-20(15-29)16-30-31)23-7-8-24-22-6-5-21-9-11-26(2,32)13-14-27(21,3)25(22)10-12-28(23,24)4/h5,16,18-19,22-25,32H,6-14,17H2,1-4H3/t19?,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeySESMRIHTXDZXFT-LULOSRTOSA-N
XLogP6.11
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[2-[(5R)-5,13-dimethyl-3-propyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155733231
1-[2-(6,7-diethyl-3a,7-dimethyl-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl)propyl]pyrazole-4-carbonitrile;ethane;methanol
CID 155733382
1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 167349881
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-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]cyclobutane-1-carbonitrile
CID 167490107
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
1-[(1S,4R)-1-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclobutane-1-carbonitrile
CID 167490174
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-olate
CID 172574910
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605784
(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 149441269

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile (CID 155438700) is 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile is CC(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile?
The InChIKey is SESMRIHTXDZXFT-LULOSRTOSA-N. The full InChI is InChI=1S/C28H41N3O/c1-19(17-31-18-20(15-29)16-30-31)23-7-8-24-22-6-5-21-9-11-26(2,32)13-14-27(21,3)25(22)10-12-28(23,24)4/h5,16,18-19,22-25,32H,6-14,17H2,1-4H3/t19?,22-,23+,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile?
1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile has a molecular weight of 435.66 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2R,5S,11S,12S,15R,16S)-5-hydroxy-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155438700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).