1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile

C28H43N3O — CID 155752348

IUPAC1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
SMILESCC1CC[C@H]([C@](C)(O)Cn2cc(C#N)cn2)[C@@]2(C)CCC3[C@@H](CCC4C[C@@H](C)CC[C@@H]43)C12
InChIInChI=1S/C28H43N3O/c1-18-5-8-22-21(13-18)7-9-24-23(22)11-12-27(3)25(10-6-19(2)26(24)27)28(4,32)17-31-16-20(14-29)15-30-31/h15-16,18-19,21-26,32H,5-13,17H2,1-4H3/t18-,19?,21?,22-,23?,24+,25-,26?,27+,28+/m0/s1
InChIKeyNFSGSZCZOOIVTA-ZVKGPAPFSA-N
MW437.67 g/mol
LogP6.05
Rot. Bonds3

About 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile

1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile (PubChem CID 155752348) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
PubChem CID155752348
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
SMILESCC1CC[C@H]([C@](C)(O)Cn2cc(C#N)cn2)[C@@]2(C)CCC3[C@@H](CCC4C[C@@H](C)CC[C@@H]43)C12
InChIInChI=1S/C28H43N3O/c1-18-5-8-22-21(13-18)7-9-24-23(22)11-12-27(3)25(10-6-19(2)26(24)27)28(4,32)17-31-16-20(14-29)15-30-31/h15-16,18-19,21-26,32H,5-13,17H2,1-4H3/t18-,19?,21?,22-,23?,24+,25-,26?,27+,28+/m0/s1
InChIKeyNFSGSZCZOOIVTA-ZVKGPAPFSA-N
XLogP6.05
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile (CID 155752348) is 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile is CC1CC[C@H]([C@](C)(O)Cn2cc(C#N)cn2)[C@@]2(C)CCC3[C@@H](CCC4C[C@@H](C)CC[C@@H]43)C12.
What is the InChIKey of 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
The InChIKey is NFSGSZCZOOIVTA-ZVKGPAPFSA-N. The full InChI is InChI=1S/C28H43N3O/c1-18-5-8-22-21(13-18)7-9-24-23(22)11-12-27(3)25(10-6-19(2)26(24)27)28(4,32)17-31-16-20(14-29)15-30-31/h15-16,18-19,21-26,32H,5-13,17H2,1-4H3/t18-,19?,21?,22-,23?,24+,25-,26?,27+,28+/m0/s1.
What are the key properties of 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile has a molecular weight of 437.67 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155752348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).