(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid

C12H8ClFN2O2 — CID 54909499

IUPAC(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H8ClFN2O2/c13-9-6-15-16(7-9)11-3-1-8(5-10(11)14)2-4-12(17)18/h1-7H,(H,17,18)/b4-2+
InChIKeyUXBSLPSIMVHSGI-DUXPYHPUSA-N
MW266.66 g/mol
LogP2.76
Rot. Bonds3

About (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 54909499) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID54909499
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Name(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H8ClFN2O2/c13-9-6-15-16(7-9)11-3-1-8(5-10(11)14)2-4-12(17)18/h1-7H,(H,17,18)/b4-2+
InChIKeyUXBSLPSIMVHSGI-DUXPYHPUSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.76
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)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid (CID 54909499) is (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-n2cc(Cl)cn2)c(F)c1.
What is the InChIKey of (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is UXBSLPSIMVHSGI-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c13-9-6-15-16(7-9)11-3-1-8(5-10(11)14)2-4-12(17)18/h1-7H,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 266.66 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 54909499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).