(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid

C11H12ClF3N2O3 — CID 175588045

IUPAC(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1nc(Cl)c(C(F)(F)F)cc1=O
InChIInChI=1S/C11H12ClF3N2O3/c1-5(2)3-7(10(19)20)17-8(18)4-6(9(12)16-17)11(13,14)15/h4-5,7H,3H2,1-2H3,(H,19,20)/t7-/m0/s1
InChIKeyIBLFPXOOQSBQTF-ZETCQYMHSA-N
MW312.68 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid

(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 175588045) has the molecular formula C11H12ClF3N2O3 and a molecular weight of 312.68 g/mol. Its IUPAC name is (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
PubChem CID175588045
Molecular FormulaC11H12ClF3N2O3
Molecular Weight312.68 g/mol
Exact Mass312.05
IUPAC Name(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1nc(Cl)c(C(F)(F)F)cc1=O
InChIInChI=1S/C11H12ClF3N2O3/c1-5(2)3-7(10(19)20)17-8(18)4-6(9(12)16-17)11(13,14)15/h4-5,7H,3H2,1-2H3,(H,19,20)/t7-/m0/s1
InChIKeyIBLFPXOOQSBQTF-ZETCQYMHSA-N
XLogP2.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid (CID 175588045) is (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)n1nc(Cl)c(C(F)(F)F)cc1=O.
What is the InChIKey of (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is IBLFPXOOQSBQTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClF3N2O3/c1-5(2)3-7(10(19)20)17-8(18)4-6(9(12)16-17)11(13,14)15/h4-5,7H,3H2,1-2H3,(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 312.68 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 175588045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).