3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile

C24H31N3O — CID 134140480

IUPAC3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C24H31N3O/c1-23-10-8-17(28)12-16(23)4-5-18-19-6-7-21(24(19,2)11-9-20(18)23)22-15(13-25)14-27(3)26-22/h4,7,14,17-20,28H,5-6,8-12H2,1-3H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKeyZEEIKZATQQOBHU-IGJOJHROSA-N
MW377.53 g/mol
LogP4.61
Rot. Bonds1

About 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile

3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile (PubChem CID 134140480) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile
PubChem CID134140480
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C24H31N3O/c1-23-10-8-17(28)12-16(23)4-5-18-19-6-7-21(24(19,2)11-9-20(18)23)22-15(13-25)14-27(3)26-22/h4,7,14,17-20,28H,5-6,8-12H2,1-3H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKeyZEEIKZATQQOBHU-IGJOJHROSA-N
XLogP4.61
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile (CID 134140480) is 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile?
The InChIKey is ZEEIKZATQQOBHU-IGJOJHROSA-N. The full InChI is InChI=1S/C24H31N3O/c1-23-10-8-17(28)12-16(23)4-5-18-19-6-7-21(24(19,2)11-9-20(18)23)22-15(13-25)14-27(3)26-22/h4,7,14,17-20,28H,5-6,8-12H2,1-3H3/t17-,18-,19-,20-,23-,24-/m0/s1.
What are the key properties of 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile?
3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile has a molecular weight of 377.53 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 134140480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).