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

C29H45N3O — CID 155733259

IUPAC1-[(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
SMILESCCC1CC2C3CCC4(C)C(CCC4[C@@](C)(O)Cn4cc(C#N)cn4)C3CC[C@]2(C)CC1C
InChIInChI=1S/C29H45N3O/c1-6-21-13-25-23-10-12-28(4)24(22(23)9-11-27(25,3)14-19(21)2)7-8-26(28)29(5,33)18-32-17-20(15-30)16-31-32/h16-17,19,21-26,33H,6-14,18H2,1-5H3/t19?,21?,22?,23?,24?,25?,26?,27-,28?,29+/m1/s1
InChIKeyFTGMMCNVKZNDRE-QSNPEZJZSA-N
MW451.70 g/mol
LogP6.44
Rot. Bonds4

About 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

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 (PubChem CID 155733259) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155733259
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Name1-[(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
SMILESCCC1CC2C3CCC4(C)C(CCC4[C@@](C)(O)Cn4cc(C#N)cn4)C3CC[C@]2(C)CC1C
InChIInChI=1S/C29H45N3O/c1-6-21-13-25-23-10-12-28(4)24(22(23)9-11-27(25,3)14-19(21)2)7-8-26(28)29(5,33)18-32-17-20(15-30)16-31-32/h16-17,19,21-26,33H,6-14,18H2,1-5H3/t19?,21?,22?,23?,24?,25?,26?,27-,28?,29+/m1/s1
InChIKeyFTGMMCNVKZNDRE-QSNPEZJZSA-N
XLogP6.44
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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-[(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-[(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-(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
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-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
CID 170229553
1-[(2S)-2-methoxy-2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-3,13-dimethyl-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 170228745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC2C3CCC4(C)C(CCC4[C@@](C)(O)Cn4cc(C#N)cn4)C3CC[C@]2(C)CC1C.
What is the InChIKey of 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?
The InChIKey is FTGMMCNVKZNDRE-QSNPEZJZSA-N. The full InChI is InChI=1S/C29H45N3O/c1-6-21-13-25-23-10-12-28(4)24(22(23)9-11-27(25,3)14-19(21)2)7-8-26(28)29(5,33)18-32-17-20(15-30)16-31-32/h16-17,19,21-26,33H,6-14,18H2,1-5H3/t19?,21?,22?,23?,24?,25?,26?,27-,28?,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.70 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155733259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).