(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C22H19N5O — CID 166794739

IUPAC(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@]12C=C(C#N)C(=O)CC1CCc1c2nc(-c2cn[nH]c2)n1-c1ccccc1
InChIInChI=1S/C22H19N5O/c1-22-10-14(11-23)19(28)9-16(22)7-8-18-20(22)26-21(15-12-24-25-13-15)27(18)17-5-3-2-4-6-17/h2-6,10,12-13,16H,7-9H2,1H3,(H,24,25)/t16?,22-/m0/s1
InChIKeyZCQJKRLHDDWOSS-XLDIYJRPSA-N
MW369.43 g/mol
LogP3.51
Rot. Bonds2

About (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 166794739) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID166794739
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@]12C=C(C#N)C(=O)CC1CCc1c2nc(-c2cn[nH]c2)n1-c1ccccc1
InChIInChI=1S/C22H19N5O/c1-22-10-14(11-23)19(28)9-16(22)7-8-18-20(22)26-21(15-12-24-25-13-15)27(18)17-5-3-2-4-6-17/h2-6,10,12-13,16H,7-9H2,1H3,(H,24,25)/t16?,22-/m0/s1
InChIKeyZCQJKRLHDDWOSS-XLDIYJRPSA-N
XLogP3.51
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 166794739) is (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@]12C=C(C#N)C(=O)CC1CCc1c2nc(-c2cn[nH]c2)n1-c1ccccc1.
What is the InChIKey of (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is ZCQJKRLHDDWOSS-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H19N5O/c1-22-10-14(11-23)19(28)9-16(22)7-8-18-20(22)26-21(15-12-24-25-13-15)27(18)17-5-3-2-4-6-17/h2-6,10,12-13,16H,7-9H2,1H3,(H,24,25)/t16?,22-/m0/s1.
What are the key properties of (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 369.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 166794739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).