3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

C14H14F3N3O — CID 70831480

IUPAC3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCC(C)Nc1ccc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c1-8(2)18-12-4-3-9(7-10(12)14(15,16)17)11-5-6-13(21)20-19-11/h3-8,18H,1-2H3,(H,20,21)
InChIKeyWKJSOQJSBOFWSE-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.28
Rot. Bonds3

About 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (PubChem CID 70831480) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
PubChem CID70831480
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCC(C)Nc1ccc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c1-8(2)18-12-4-3-9(7-10(12)14(15,16)17)11-5-6-13(21)20-19-11/h3-8,18H,1-2H3,(H,20,21)
InChIKeyWKJSOQJSBOFWSE-UHFFFAOYSA-N
XLogP3.28
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (CID 70831480) is 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is CC(C)Nc1ccc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The InChIKey is WKJSOQJSBOFWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-8(2)18-12-4-3-9(7-10(12)14(15,16)17)11-5-6-13(21)20-19-11/h3-8,18H,1-2H3,(H,20,21).
What are the key properties of 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one has a molecular weight of 297.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70831480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).