1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile

C25H35N3O2 — CID 155453031

IUPAC1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
SMILESC[C@]12CC(=O)CC1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2[C@@](C)(O)Cn1cc(C#N)cn1
InChIInChI=1S/C25H35N3O2/c1-23-9-8-21-19(5-4-17-10-18(29)11-24(17,21)2)20(23)6-7-22(23)25(3,30)15-28-14-16(12-26)13-27-28/h13-14,17,19-22,30H,4-11,15H2,1-3H3/t17?,19-,20?,21?,22-,23-,24-,25-/m0/s1
InChIKeyXVERAHIVHSKZFL-AXCXPVSTSA-N
MW409.57 g/mol
LogP4.34
Rot. Bonds3

About 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile

1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile (PubChem CID 155453031) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
PubChem CID155453031
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
SMILESC[C@]12CC(=O)CC1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2[C@@](C)(O)Cn1cc(C#N)cn1
InChIInChI=1S/C25H35N3O2/c1-23-9-8-21-19(5-4-17-10-18(29)11-24(17,21)2)20(23)6-7-22(23)25(3,30)15-28-14-16(12-26)13-27-28/h13-14,17,19-22,30H,4-11,15H2,1-3H3/t17?,19-,20?,21?,22-,23-,24-,25-/m0/s1
InChIKeyXVERAHIVHSKZFL-AXCXPVSTSA-N
XLogP4.34
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[(2S)-2-[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155339432
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155349988
1-[(2S)-2-[(1S,4aS,4bR,6aR,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155438696
1-[(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155339487
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155437848
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350102
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350095
1-[(2R)-2-[(5R)-2-ethyl-3,5,13-trimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155733259
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
CID 155350096
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
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile (CID 155453031) is 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile is C[C@]12CC(=O)CC1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2[C@@](C)(O)Cn1cc(C#N)cn1.
What is the InChIKey of 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
The InChIKey is XVERAHIVHSKZFL-AXCXPVSTSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-23-9-8-21-19(5-4-17-10-18(29)11-24(17,21)2)20(23)6-7-22(23)25(3,30)15-28-14-16(12-26)13-27-28/h13-14,17,19-22,30H,4-11,15H2,1-3H3/t17?,19-,20?,21?,22-,23-,24-,25-/m0/s1.
What are the key properties of 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile?
1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile has a molecular weight of 409.57 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).