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

C8H11FN2O2 — CID 103570020

IUPAC3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid
SMILESCCn1cc(CC(F)C(=O)O)cn1
InChIInChI=1S/C8H11FN2O2/c1-2-11-5-6(4-10-11)3-7(9)8(12)13/h4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyZKPWGYGQMJBDBS-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.87
Rot. Bonds4

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

3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid (PubChem CID 103570020) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid
PubChem CID103570020
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid
SMILESCCn1cc(CC(F)C(=O)O)cn1
InChIInChI=1S/C8H11FN2O2/c1-2-11-5-6(4-10-11)3-7(9)8(12)13/h4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyZKPWGYGQMJBDBS-UHFFFAOYSA-N
XLogP0.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.87
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)-2-fluoropropanoic acid?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid (CID 103570020) is 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid is CCn1cc(CC(F)C(=O)O)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid?
The InChIKey is ZKPWGYGQMJBDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-2-11-5-6(4-10-11)3-7(9)8(12)13/h4-5,7H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid?
3-(1-ethylpyrazol-4-yl)-2-fluoropropanoic acid has a molecular weight of 186.19 g/mol, XLogP of 0.87, 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)-2-fluoropropanoic acid is sourced from PubChem (CID 103570020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).