4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C12H8ClF3N2O2 — CID 779260

IUPAC4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCOc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-20-9-6-17-18(11(19)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKeyQNMMFWSKGZNTBC-UHFFFAOYSA-N
MW304.66 g/mol
LogP2.91
Rot. Bonds2

About 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 779260) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID779260
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCOc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-20-9-6-17-18(11(19)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKeyQNMMFWSKGZNTBC-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 779260) is 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is COc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is QNMMFWSKGZNTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-20-9-6-17-18(11(19)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3.
What are the key properties of 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 304.66 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 779260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).