(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile

C18H12ClN3O — CID 2384934

IUPAC(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C18H12ClN3O/c19-17-16(15(11-20)13-7-3-1-4-8-13)12-21-22(18(17)23)14-9-5-2-6-10-14/h1-10,12,15H/t15-/m0/s1
InChIKeyJRJCLMSVEGMJDU-HNNXBMFYSA-N
MW321.77 g/mol
LogP3.54
Rot. Bonds3

About (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile

(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile (PubChem CID 2384934) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
PubChem CID2384934
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C18H12ClN3O/c19-17-16(15(11-20)13-7-3-1-4-8-13)12-21-22(18(17)23)14-9-5-2-6-10-14/h1-10,12,15H/t15-/m0/s1
InChIKeyJRJCLMSVEGMJDU-HNNXBMFYSA-N
XLogP3.54
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-1-(naphthalen-1-ylmethyl)-6-oxopyridazin-4-yl]-2-phenylacetonitrile
CID 53239845
(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile
CID 124638927
4-chloro-5-[(2-methylphenyl)methylsulfanyl]-2-phenylpyridazin-3-one
CID 9195555
2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile
CID 11186011
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate
CID 9311577
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 3632659
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-phenylpyridazin-3-one
CID 46529673
4-chloro-5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-phenylpyridazin-3-one
CID 133434585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile?
The IUPAC name of (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile (CID 2384934) is (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile is N#C[C@@H](c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile?
The InChIKey is JRJCLMSVEGMJDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-17-16(15(11-20)13-7-3-1-4-8-13)12-21-22(18(17)23)14-9-5-2-6-10-14/h1-10,12,15H/t15-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile?
(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile has a molecular weight of 321.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile is sourced from PubChem (CID 2384934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).