1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile

C31H40N6O2 — CID 166841748

IUPAC1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@@]1(O)CC[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)C(n5cc(C#N)cn5)n5cc(C#N)cn5)CCC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C31H40N6O2/c1-29(39)11-12-30(2)22(13-29)7-8-23-24-5-4-6-26(31(24,3)10-9-25(23)30)27(38)28(36-18-20(14-32)16-34-36)37-19-21(15-33)17-35-37/h16-19,22-26,28,39H,4-13H2,1-3H3/t22-,23-,24-,25?,26+,29+,30-,31-/m0/s1
InChIKeyAZQBZYOCLLHHIU-UZTIQSNMSA-N
MW528.70 g/mol
LogP5.24
Rot. Bonds4

About 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 166841748) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID166841748
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@@]1(O)CC[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)C(n5cc(C#N)cn5)n5cc(C#N)cn5)CCC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C31H40N6O2/c1-29(39)11-12-30(2)22(13-29)7-8-23-24-5-4-6-26(31(24,3)10-9-25(23)30)27(38)28(36-18-20(14-32)16-34-36)37-19-21(15-33)17-35-37/h16-19,22-26,28,39H,4-13H2,1-3H3/t22-,23-,24-,25?,26+,29+,30-,31-/m0/s1
InChIKeyAZQBZYOCLLHHIU-UZTIQSNMSA-N
XLogP5.24
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 166986800
1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436813
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-[2-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(difluoromethyl)-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-oxoethyl]pyrazole-4-carbonitrile
CID 139403281
1-[2-[(1S,4aS,4bR,6aS,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-oxoethyl]pyrazole-3-carbonitrile
CID 154991410
1-[(2R)-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]-1-oxopropan-2-yl]pyrazole-4-carbonitrile
CID 121286837
(2S)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)propan-1-one
CID 121292029
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-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-oxoethyl]pyrazole-4-carbonitrile
CID 139403444
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 138660804
1-[2-[(1S,2S,6S,8R,11S,12S,15S,16S)-2-ethyl-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436814
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 134179871
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile (CID 166841748) is 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile is C[C@@]1(O)CC[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)C(n5cc(C#N)cn5)n5cc(C#N)cn5)CCC[C@H]4[C@@H]3CC[C@H]2C1.
What is the InChIKey of 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is AZQBZYOCLLHHIU-UZTIQSNMSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-29(39)11-12-30(2)22(13-29)7-8-23-24-5-4-6-26(31(24,3)10-9-25(23)30)27(38)28(36-18-20(14-32)16-34-36)37-19-21(15-33)17-35-37/h16-19,22-26,28,39H,4-13H2,1-3H3/t22-,23-,24-,25?,26+,29+,30-,31-/m0/s1.
What are the key properties of 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 528.70 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,4aS,4bR,6aS,8R,10aS,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]-1-(4-cyanopyrazol-1-yl)-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 166841748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).