1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile

C30H45N3O — CID 155752668

IUPAC1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile
SMILESC[C@H](Cn1cc(C#N)cn1)[C@H]1CCC2[C@@H]3CCC4CC[C@](C)(/C=C/O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H45N3O/c1-21(19-33-20-22(17-31)18-32-33)25-7-8-26-24-6-5-23-9-11-28(2,15-16-34)13-14-29(23,3)27(24)10-12-30(25,26)4/h15-16,18,20-21,23-27,34H,5-14,19H2,1-4H3/b16-15+/t21-,23?,24+,25-,26?,27?,28+,29+,30-/m1/s1
InChIKeyYUFJXFJTXMMXSF-MWBVESCQSA-N
MW463.71 g/mol
LogP7.52
Rot. Bonds4

About 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile

1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile (PubChem CID 155752668) has the molecular formula C30H45N3O and a molecular weight of 463.71 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile
PubChem CID155752668
Molecular FormulaC30H45N3O
Molecular Weight463.71 g/mol
Exact Mass463.36
IUPAC Name1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile
SMILESC[C@H](Cn1cc(C#N)cn1)[C@H]1CCC2[C@@H]3CCC4CC[C@](C)(/C=C/O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H45N3O/c1-21(19-33-20-22(17-31)18-32-33)25-7-8-26-24-6-5-23-9-11-28(2,15-16-34)13-14-29(23,3)27(24)10-12-30(25,26)4/h15-16,18,20-21,23-27,34H,5-14,19H2,1-4H3/b16-15+/t21-,23?,24+,25-,26?,27?,28+,29+,30-/m1/s1
InChIKeyYUFJXFJTXMMXSF-MWBVESCQSA-N
XLogP7.52
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[(2R)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-cyclopropyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 169292452
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
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-[(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-[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-[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-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-3-propyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 146659487
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]pyrazole-4-carbonitrile
CID 155349994
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-[(2S)-2-[(4R,4aR,4bS,6aR,8S,10aS,10bR,12aR)-4b-iodo-4,8,12a-trimethyl-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]propyl]pyrazole-4-carbonitrile
CID 170123724
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-[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 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile (CID 155752668) is 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile is C[C@H](Cn1cc(C#N)cn1)[C@H]1CCC2[C@@H]3CCC4CC[C@](C)(/C=C/O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile?
The InChIKey is YUFJXFJTXMMXSF-MWBVESCQSA-N. The full InChI is InChI=1S/C30H45N3O/c1-21(19-33-20-22(17-31)18-32-33)25-7-8-26-24-6-5-23-9-11-28(2,15-16-34)13-14-29(23,3)27(24)10-12-30(25,26)4/h15-16,18,20-21,23-27,34H,5-14,19H2,1-4H3/b16-15+/t21-,23?,24+,25-,26?,27?,28+,29+,30-/m1/s1.
What are the key properties of 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile?
1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile has a molecular weight of 463.71 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).