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

C28H42IN3 — CID 170123724

IUPAC1-[(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
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@]3(I)[C@@H]2CC[C@]2(C)C([C@H](C)Cn4cc(C#N)cn4)CC[C@@H](C)[C@@H]32)C1
InChIInChI=1S/C28H42IN3/c1-18-5-7-23-22(13-18)9-12-28(29)25(23)10-11-27(4)24(8-6-19(2)26(27)28)20(3)16-32-17-21(14-30)15-31-32/h15,17-20,22-26H,5-13,16H2,1-4H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m0/s1
InChIKeyQAGOADYFNBAVBK-NIRIEGEPSA-N
MW547.57 g/mol
LogP7.49
Rot. Bonds3

About 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

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 (PubChem CID 170123724) has the molecular formula C28H42IN3 and a molecular weight of 547.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170123724
Molecular FormulaC28H42IN3
Molecular Weight547.57 g/mol
Exact Mass547.24
IUPAC Name1-[(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
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@]3(I)[C@@H]2CC[C@]2(C)C([C@H](C)Cn4cc(C#N)cn4)CC[C@@H](C)[C@@H]32)C1
InChIInChI=1S/C28H42IN3/c1-18-5-7-23-22(13-18)9-12-28(29)25(23)10-11-27(4)24(8-6-19(2)26(27)28)20(3)16-32-17-21(14-30)15-31-32/h15,17-20,22-26H,5-13,16H2,1-4H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m0/s1
InChIKeyQAGOADYFNBAVBK-NIRIEGEPSA-N
XLogP7.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
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
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-[(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-[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-[(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
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
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-[[[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]sulfonimidoyl]methyl]pyrazole-4-carbonitrile
CID 155395278
1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
CID 155733161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@H]2[C@H](CC[C@]3(I)[C@@H]2CC[C@]2(C)C([C@H](C)Cn4cc(C#N)cn4)CC[C@@H](C)[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is QAGOADYFNBAVBK-NIRIEGEPSA-N. The full InChI is InChI=1S/C28H42IN3/c1-18-5-7-23-22(13-18)9-12-28(29)25(23)10-11-27(4)24(8-6-19(2)26(27)28)20(3)16-32-17-21(14-30)15-31-32/h15,17-20,22-26H,5-13,16H2,1-4H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.57 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170123724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).