(2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid

C10H13ClN2O3 — CID 175588360

IUPAC(2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1nc(Cl)ccc1=O
InChIInChI=1S/C10H13ClN2O3/c1-6(2)5-7(10(15)16)13-9(14)4-3-8(11)12-13/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyBTWXXFXQEYVGQA-ZETCQYMHSA-N
MW244.68 g/mol
LogP1.57
Rot. Bonds4

About (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid

(2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid (PubChem CID 175588360) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid
PubChem CID175588360
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1nc(Cl)ccc1=O
InChIInChI=1S/C10H13ClN2O3/c1-6(2)5-7(10(15)16)13-9(14)4-3-8(11)12-13/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyBTWXXFXQEYVGQA-ZETCQYMHSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid (CID 175588360) is (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)n1nc(Cl)ccc1=O.
What is the InChIKey of (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The InChIKey is BTWXXFXQEYVGQA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-6(2)5-7(10(15)16)13-9(14)4-3-8(11)12-13/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
(2S)-2-(3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid has a molecular weight of 244.68 g/mol, XLogP of 1.57, 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-oxopyridazin-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 175588360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).