3-(1-ethylpyrazol-4-yl)butanoic acid

C9H14N2O2 — CID 57107368

IUPAC3-(1-ethylpyrazol-4-yl)butanoic acid
SMILESCCn1cc(C(C)CC(=O)O)cn1
InChIInChI=1S/C9H14N2O2/c1-3-11-6-8(5-10-11)7(2)4-9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyMANMRTJCQRKRAL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.48
Rot. Bonds4

About 3-(1-ethylpyrazol-4-yl)butanoic acid

3-(1-ethylpyrazol-4-yl)butanoic acid (PubChem CID 57107368) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)butanoic acid
PubChem CID57107368
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(1-ethylpyrazol-4-yl)butanoic acid
SMILESCCn1cc(C(C)CC(=O)O)cn1
InChIInChI=1S/C9H14N2O2/c1-3-11-6-8(5-10-11)7(2)4-9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyMANMRTJCQRKRAL-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)butanoic acid (CID 57107368) is 3-(1-ethylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)butanoic acid is CCn1cc(C(C)CC(=O)O)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)butanoic acid?
The InChIKey is MANMRTJCQRKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-11-6-8(5-10-11)7(2)4-9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(1-ethylpyrazol-4-yl)butanoic acid?
3-(1-ethylpyrazol-4-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 57107368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).