1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile

C27H36N4O — CID 155396132

IUPAC1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CC(C)C2C(=O)Cn2nc(C#N)cc2C#N)C1
InChIInChI=1S/C27H36N4O/c1-16-4-6-21-18(10-16)5-7-23-22(21)8-9-27(3)24(23)11-17(2)26(27)25(32)15-31-20(14-29)12-19(13-28)30-31/h12,16-18,21-24,26H,4-11,15H2,1-3H3
InChIKeyCTHYXEZHDALGMV-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.35
Rot. Bonds3

About 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile

1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile (PubChem CID 155396132) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile
PubChem CID155396132
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CC(C)C2C(=O)Cn2nc(C#N)cc2C#N)C1
InChIInChI=1S/C27H36N4O/c1-16-4-6-21-18(10-16)5-7-23-22(21)8-9-27(3)24(23)11-17(2)26(27)25(32)15-31-20(14-29)12-19(13-28)30-31/h12,16-18,21-24,26H,4-11,15H2,1-3H3
InChIKeyCTHYXEZHDALGMV-UHFFFAOYSA-N
XLogP5.35
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile?
The IUPAC name of 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile (CID 155396132) is 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile.
What is the SMILES notation for 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile?
The canonical SMILES for 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile is CC1CCC2C(CCC3C2CCC2(C)C3CC(C)C2C(=O)Cn2nc(C#N)cc2C#N)C1.
What is the InChIKey of 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile?
The InChIKey is CTHYXEZHDALGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-16-4-6-21-18(10-16)5-7-23-22(21)8-9-27(3)24(23)11-17(2)26(27)25(32)15-31-20(14-29)12-19(13-28)30-31/h12,16-18,21-24,26H,4-11,15H2,1-3H3.
What are the key properties of 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile?
1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile has a molecular weight of 432.61 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile is sourced from PubChem (CID 155396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).