4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid

C8H7F3N2O2 — CID 76941026

IUPAC4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)6-3-5-13(12-6)4-1-2-7(14)15/h1-3,5H,4H2,(H,14,15)
InChIKeyHOCNYXTXIMOZFK-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.54
Rot. Bonds3

About 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid

4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid (PubChem CID 76941026) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
PubChem CID76941026
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)6-3-5-13(12-6)4-1-2-7(14)15/h1-3,5H,4H2,(H,14,15)
InChIKeyHOCNYXTXIMOZFK-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid (CID 76941026) is 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid is O=C(O)C=CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
The InChIKey is HOCNYXTXIMOZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c9-8(10,11)6-3-5-13(12-6)4-1-2-7(14)15/h1-3,5H,4H2,(H,14,15).
What are the key properties of 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid has a molecular weight of 220.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid is sourced from PubChem (CID 76941026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).