2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid

C7H9FN2O2 — CID 79366341

IUPAC2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid
SMILESCCn1cc(C(F)C(=O)O)cn1
InChIInChI=1S/C7H9FN2O2/c1-2-10-4-5(3-9-10)6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)
InChIKeyRWDDISGMHKVTQZ-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.00
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid

2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid (PubChem CID 79366341) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid
PubChem CID79366341
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid
SMILESCCn1cc(C(F)C(=O)O)cn1
InChIInChI=1S/C7H9FN2O2/c1-2-10-4-5(3-9-10)6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)
InChIKeyRWDDISGMHKVTQZ-UHFFFAOYSA-N
XLogP1.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid (CID 79366341) is 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid is CCn1cc(C(F)C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid?
The InChIKey is RWDDISGMHKVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-2-10-4-5(3-9-10)6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid?
2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid has a molecular weight of 172.16 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-2-fluoroacetic acid is sourced from PubChem (CID 79366341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).