2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid

C9H13ClN2O3 — CID 115000666

IUPAC2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid
SMILESCOCCC(C)(C(=O)O)n1cc(Cl)cn1
InChIInChI=1S/C9H13ClN2O3/c1-9(8(13)14,3-4-15-2)12-6-7(10)5-11-12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyCDTVHNYQXHLCHO-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.37
Rot. Bonds5

About 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid

2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid (PubChem CID 115000666) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid
PubChem CID115000666
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid
SMILESCOCCC(C)(C(=O)O)n1cc(Cl)cn1
InChIInChI=1S/C9H13ClN2O3/c1-9(8(13)14,3-4-15-2)12-6-7(10)5-11-12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyCDTVHNYQXHLCHO-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid (CID 115000666) is 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid is COCCC(C)(C(=O)O)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid?
The InChIKey is CDTVHNYQXHLCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-9(8(13)14,3-4-15-2)12-6-7(10)5-11-12/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid?
2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid has a molecular weight of 232.67 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid is sourced from PubChem (CID 115000666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).