3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid

C9H14N2O2 — CID 25248695

IUPAC3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid
SMILESCc1cnn(C(C(=O)O)C(C)C)c1
InChIInChI=1S/C9H14N2O2/c1-6(2)8(9(12)13)11-5-7(3)4-10-11/h4-6,8H,1-3H3,(H,12,13)
InChIKeyCLNIGRUJPUHGHO-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds3

About 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid

3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid (PubChem CID 25248695) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid
PubChem CID25248695
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid
SMILESCc1cnn(C(C(=O)O)C(C)C)c1
InChIInChI=1S/C9H14N2O2/c1-6(2)8(9(12)13)11-5-7(3)4-10-11/h4-6,8H,1-3H3,(H,12,13)
InChIKeyCLNIGRUJPUHGHO-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid (CID 25248695) is 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid is Cc1cnn(C(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid?
The InChIKey is CLNIGRUJPUHGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(2)8(9(12)13)11-5-7(3)4-10-11/h4-6,8H,1-3H3,(H,12,13).
What are the key properties of 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid?
3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 25248695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).