6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

C13H10ClF3N2O2 — CID 167228862

IUPAC6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2nc(Cl)cc(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C13H10ClF3N2O2/c1-21-9-4-2-8(3-5-9)7-19-12(20)10(13(15,16)17)6-11(14)18-19/h2-6H,7H2,1H3
InChIKeyMZKVRQFKWDTBAT-UHFFFAOYSA-N
MW318.68 g/mol
LogP2.97
Rot. Bonds3

About 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 167228862) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID167228862
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2nc(Cl)cc(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C13H10ClF3N2O2/c1-21-9-4-2-8(3-5-9)7-19-12(20)10(13(15,16)17)6-11(14)18-19/h2-6H,7H2,1H3
InChIKeyMZKVRQFKWDTBAT-UHFFFAOYSA-N
XLogP2.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 167228862) is 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(Cn2nc(Cl)cc(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is MZKVRQFKWDTBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-21-9-4-2-8(3-5-9)7-19-12(20)10(13(15,16)17)6-11(14)18-19/h2-6H,7H2,1H3.
What are the key properties of 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 318.68 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167228862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).