3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid

C9H14N2O2 — CID 82407764

IUPAC3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid
SMILESCc1cc(C(C(=O)O)C(C)C)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-5(2)8(9(12)13)7-4-6(3)10-11-7/h4-5,8H,1-3H3,(H,10,11)(H,12,13)
InChIKeyQABFARXJPVHGAT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.54
Rot. Bonds3

About 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid

3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid (PubChem CID 82407764) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid
PubChem CID82407764
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid
SMILESCc1cc(C(C(=O)O)C(C)C)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-5(2)8(9(12)13)7-4-6(3)10-11-7/h4-5,8H,1-3H3,(H,10,11)(H,12,13)
InChIKeyQABFARXJPVHGAT-UHFFFAOYSA-N
XLogP1.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid (CID 82407764) is 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid is Cc1cc(C(C(=O)O)C(C)C)n[nH]1.
What is the InChIKey of 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid?
The InChIKey is QABFARXJPVHGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)8(9(12)13)7-4-6(3)10-11-7/h4-5,8H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid?
3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoic acid is sourced from PubChem (CID 82407764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).