4-(3,5-dimethylpyrazol-1-yl)butanoic acid

C9H14N2O2 — CID 3159309

IUPAC4-(3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1cc(C)n(CCCC(=O)O)n1
InChIInChI=1S/C9H14N2O2/c1-7-6-8(2)11(10-7)5-3-4-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyJNNVIJAPHVWBLT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.36
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)butanoic acid

4-(3,5-dimethylpyrazol-1-yl)butanoic acid (PubChem CID 3159309) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)butanoic acid
PubChem CID3159309
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1cc(C)n(CCCC(=O)O)n1
InChIInChI=1S/C9H14N2O2/c1-7-6-8(2)11(10-7)5-3-4-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyJNNVIJAPHVWBLT-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)butanoic acid (CID 3159309) is 4-(3,5-dimethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)butanoic acid is Cc1cc(C)n(CCCC(=O)O)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The InChIKey is JNNVIJAPHVWBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-6-8(2)11(10-7)5-3-4-9(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)butanoic acid?
4-(3,5-dimethylpyrazol-1-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 3159309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).