(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid

C12H9FN2O2 — CID 43313206

IUPAC(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1-n1cccn1
InChIInChI=1S/C12H9FN2O2/c13-10-3-4-11(15-7-1-6-14-15)9(8-10)2-5-12(16)17/h1-8H,(H,16,17)/b5-2+
InChIKeyJITQLMFNBYGVHH-GORDUTHDSA-N
MW232.21 g/mol
LogP2.11
Rot. Bonds3

About (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid

(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid (PubChem CID 43313206) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
PubChem CID43313206
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1-n1cccn1
InChIInChI=1S/C12H9FN2O2/c13-10-3-4-11(15-7-1-6-14-15)9(8-10)2-5-12(16)17/h1-8H,(H,16,17)/b5-2+
InChIKeyJITQLMFNBYGVHH-GORDUTHDSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.11
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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Related Compounds

(E)-3-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 54909501
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid
CID 81465063
(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
CID 104959525
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(5-fluoro-2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177433
2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 91832688
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid (CID 43313206) is (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1-n1cccn1.
What is the InChIKey of (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid?
The InChIKey is JITQLMFNBYGVHH-GORDUTHDSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-10-3-4-11(15-7-1-6-14-15)9(8-10)2-5-12(16)17/h1-8H,(H,16,17)/b5-2+.
What are the key properties of (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid?
(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid has a molecular weight of 232.21 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 43313206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).