(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile

C17H16ClN5O — CID 40920812

IUPAC(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
SMILESCC(C)n1ncc([C@@H](C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIInChI=1S/C17H16ClN5O/c1-10(2)23-17(24)15(18)12(9-20-23)11(8-19)16-21-13-6-4-5-7-14(13)22(16)3/h4-7,9-11H,1-3H3/t11-/m1/s1
InChIKeyINKHCGRDKNHZGZ-LLVKDONJSA-N
MW341.80 g/mol
LogP3.02
Rot. Bonds3

About (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile

(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile (PubChem CID 40920812) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
PubChem CID40920812
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
SMILESCC(C)n1ncc([C@@H](C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIInChI=1S/C17H16ClN5O/c1-10(2)23-17(24)15(18)12(9-20-23)11(8-19)16-21-13-6-4-5-7-14(13)22(16)3/h4-7,9-11H,1-3H3/t11-/m1/s1
InChIKeyINKHCGRDKNHZGZ-LLVKDONJSA-N
XLogP3.02
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 4055638
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 2384938
(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
CID 2384934
2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
CID 4600376
(2R)-2-[3-[hydroxy(oxido)amino]-2-pyridinyl]-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 163132389
3-[1-(1-methylbenzimidazol-2-yl)ethylamino]pentanenitrile
CID 62647635
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78869227
(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
CID 40933150
2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
CID 79754296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
The IUPAC name of (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile (CID 40920812) is (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
The canonical SMILES for (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile is CC(C)n1ncc([C@@H](C#N)c2nc3ccccc3n2C)c(Cl)c1=O.
What is the InChIKey of (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
The InChIKey is INKHCGRDKNHZGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-10(2)23-17(24)15(18)12(9-20-23)11(8-19)16-21-13-6-4-5-7-14(13)22(16)3/h4-7,9-11H,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile has a molecular weight of 341.80 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 40920812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).