(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid

C13H11FN2O2 — CID 62491216

IUPAC(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccn(-c2ccc(/C=C/C(=O)O)cc2F)n1
InChIInChI=1S/C13H11FN2O2/c1-9-6-7-16(15-9)12-4-2-10(8-11(12)14)3-5-13(17)18/h2-8H,1H3,(H,17,18)/b5-3+
InChIKeyGGNOIIGXQYHDTB-HWKANZROSA-N
MW246.24 g/mol
LogP2.42
Rot. Bonds3

About (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 62491216) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID62491216
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccn(-c2ccc(/C=C/C(=O)O)cc2F)n1
InChIInChI=1S/C13H11FN2O2/c1-9-6-7-16(15-9)12-4-2-10(8-11(12)14)3-5-13(17)18/h2-8H,1H3,(H,17,18)/b5-3+
InChIKeyGGNOIIGXQYHDTB-HWKANZROSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.42
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

3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 55078831
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
1-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]ethanamine
CID 62488667
1-(3-fluoronaphthalen-2-yl)-3-methylpyrazole
CID 141036229
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
CID 109375835

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (CID 62491216) is (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is Cc1ccn(-c2ccc(/C=C/C(=O)O)cc2F)n1.
What is the InChIKey of (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is GGNOIIGXQYHDTB-HWKANZROSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-9-6-7-16(15-9)12-4-2-10(8-11(12)14)3-5-13(17)18/h2-8H,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 246.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 62491216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).