2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile

C14H10F3N3O — CID 82420573

IUPAC2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile
SMILESCc1cc(=O)c(CC#N)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3O/c1-9-8-13(21)11(6-7-18)19-20(9)12-5-3-2-4-10(12)14(15,16)17/h2-5,8H,6H2,1H3
InChIKeyJKSHOOHZESRILK-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.63
Rot. Bonds2

About 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile

2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile (PubChem CID 82420573) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile
PubChem CID82420573
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile
SMILESCc1cc(=O)c(CC#N)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3O/c1-9-8-13(21)11(6-7-18)19-20(9)12-5-3-2-4-10(12)14(15,16)17/h2-5,8H,6H2,1H3
InChIKeyJKSHOOHZESRILK-UHFFFAOYSA-N
XLogP2.63
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 8958119
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
CID 119187422
N-benzyl-N-cyclopropyl-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38252656
N-(furan-2-ylmethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8867854
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
2-[1-(4-butylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
CID 82420682

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile (CID 82420573) is 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile is Cc1cc(=O)c(CC#N)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile?
The InChIKey is JKSHOOHZESRILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c1-9-8-13(21)11(6-7-18)19-20(9)12-5-3-2-4-10(12)14(15,16)17/h2-5,8H,6H2,1H3.
What are the key properties of 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile?
2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile has a molecular weight of 293.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetonitrile is sourced from PubChem (CID 82420573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).