(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid

C9H11FN2O2 — CID 114556291

IUPAC(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid
SMILESCCCn1nccc1/C=C(/F)C(=O)O
InChIInChI=1S/C9H11FN2O2/c1-2-5-12-7(3-4-11-12)6-8(10)9(13)14/h3-4,6H,2,5H2,1H3,(H,13,14)/b8-6+
InChIKeyPWDDJUIKWFZDME-SOFGYWHQSA-N
MW198.20 g/mol
LogP1.69
Rot. Bonds4

About (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid

(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid (PubChem CID 114556291) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid
PubChem CID114556291
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid
SMILESCCCn1nccc1/C=C(/F)C(=O)O
InChIInChI=1S/C9H11FN2O2/c1-2-5-12-7(3-4-11-12)6-8(10)9(13)14/h3-4,6H,2,5H2,1H3,(H,13,14)/b8-6+
InChIKeyPWDDJUIKWFZDME-SOFGYWHQSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.69
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 (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid (CID 114556291) is (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid is CCCn1nccc1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid?
The InChIKey is PWDDJUIKWFZDME-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-2-5-12-7(3-4-11-12)6-8(10)9(13)14/h3-4,6H,2,5H2,1H3,(H,13,14)/b8-6+.
What are the key properties of (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid?
(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid has a molecular weight of 198.20 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 114556291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).