2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid

C8H9FN2O2 — CID 79728820

IUPAC2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1cnn(C)c1
InChIInChI=1S/C8H9FN2O2/c1-5(7(9)8(12)13)6-3-10-11(2)4-6/h3-4H,1-2H3,(H,12,13)
InChIKeyPCTYYJLJDITABJ-UHFFFAOYSA-N
MW184.17 g/mol
LogP1.21
Rot. Bonds2

About 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid

2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid (PubChem CID 79728820) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
PubChem CID79728820
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Name2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1cnn(C)c1
InChIInChI=1S/C8H9FN2O2/c1-5(7(9)8(12)13)6-3-10-11(2)4-6/h3-4H,1-2H3,(H,12,13)
InChIKeyPCTYYJLJDITABJ-UHFFFAOYSA-N
XLogP1.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.21
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 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid (CID 79728820) is 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid is CC(=C(F)C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid?
The InChIKey is PCTYYJLJDITABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-5(7(9)8(12)13)6-3-10-11(2)4-6/h3-4H,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid?
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid has a molecular weight of 184.17 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid is sourced from PubChem (CID 79728820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).