2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid

C10H16N2O2 — CID 62394873

IUPAC2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid
SMILESCCn1cc(C(C(=O)O)C(C)C)cn1
InChIInChI=1S/C10H16N2O2/c1-4-12-6-8(5-11-12)9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyXALJTDSVJJELIX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.73
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid

2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid (PubChem CID 62394873) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid
PubChem CID62394873
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid
SMILESCCn1cc(C(C(=O)O)C(C)C)cn1
InChIInChI=1S/C10H16N2O2/c1-4-12-6-8(5-11-12)9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyXALJTDSVJJELIX-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic 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 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid (CID 62394873) is 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid is CCn1cc(C(C(=O)O)C(C)C)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid?
The InChIKey is XALJTDSVJJELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-12-6-8(5-11-12)9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid?
2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62394873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).