3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

C13H10ClF3N2O2 — CID 162598668

IUPAC3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCn1nc(-c2ccc(Cl)c(CO)c2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-19-11(13(15,16)17)5-10(21)12(18-19)7-2-3-9(14)8(4-7)6-20/h2-5,20H,6H2,1H3
InChIKeyWVHQVCSLDCLULH-UHFFFAOYSA-N
MW318.68 g/mol
LogP2.61
Rot. Bonds2

About 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (PubChem CID 162598668) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
PubChem CID162598668
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCn1nc(-c2ccc(Cl)c(CO)c2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-19-11(13(15,16)17)5-10(21)12(18-19)7-2-3-9(14)8(4-7)6-20/h2-5,20H,6H2,1H3
InChIKeyWVHQVCSLDCLULH-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propan-2-yl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266833
Ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
Methyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266929
2-Chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol
CID 145266947
3-[4-Chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266950
Ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145267007
2,4-Dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267018
2-Chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
Methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145267095
(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one
CID 145267106
Pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145267119
2-Chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267132

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The IUPAC name of 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (CID 162598668) is 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.
What is the SMILES notation for 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The canonical SMILES for 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is Cn1nc(-c2ccc(Cl)c(CO)c2)c(=O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The InChIKey is WVHQVCSLDCLULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-19-11(13(15,16)17)5-10(21)12(18-19)7-2-3-9(14)8(4-7)6-20/h2-5,20H,6H2,1H3.
What are the key properties of 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one has a molecular weight of 318.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is sourced from PubChem (CID 162598668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).