1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

C25H35N3O — CID 155751490

IUPAC1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@H]1CC[C@@H]2C3CC[C@@H]4C(CC[C@@H]4C(=O)Cn4cc(C#N)cn4)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C25H35N3O/c1-16-3-8-23-21-6-4-19-18(20(21)9-10-25(23,2)11-16)5-7-22(19)24(29)15-28-14-17(12-26)13-27-28/h13-14,16,18-23H,3-11,15H2,1-2H3/t16-,18?,19+,20-,21?,22-,23+,25+/m0/s1
InChIKeyAUUUWGHBPQUDLO-VJOLQMRPSA-N
MW393.58 g/mol
LogP5.23
Rot. Bonds3

About 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 155751490) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID155751490
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@H]1CC[C@@H]2C3CC[C@@H]4C(CC[C@@H]4C(=O)Cn4cc(C#N)cn4)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C25H35N3O/c1-16-3-8-23-21-6-4-19-18(20(21)9-10-25(23,2)11-16)5-7-22(19)24(29)15-28-14-17(12-26)13-27-28/h13-14,16,18-23H,3-11,15H2,1-2H3/t16-,18?,19+,20-,21?,22-,23+,25+/m0/s1
InChIKeyAUUUWGHBPQUDLO-VJOLQMRPSA-N
XLogP5.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 155751490) is 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is C[C@H]1CC[C@@H]2C3CC[C@@H]4C(CC[C@@H]4C(=O)Cn4cc(C#N)cn4)[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is AUUUWGHBPQUDLO-VJOLQMRPSA-N. The full InChI is InChI=1S/C25H35N3O/c1-16-3-8-23-21-6-4-19-18(20(21)9-10-25(23,2)11-16)5-7-22(19)24(29)15-28-14-17(12-26)13-27-28/h13-14,16,18-23H,3-11,15H2,1-2H3/t16-,18?,19+,20-,21?,22-,23+,25+/m0/s1.
What are the key properties of 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 393.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155751490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).