3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid

C14H13FN2O2 — CID 77037676

IUPAC3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccn(Cc2ccc(F)cc2C=CC(=O)O)n1
InChIInChI=1S/C14H13FN2O2/c1-10-6-7-17(16-10)9-12-2-4-13(15)8-11(12)3-5-14(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyQXAMIMXQUILCDP-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.48
Rot. Bonds4

About 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77037676) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77037676
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccn(Cc2ccc(F)cc2C=CC(=O)O)n1
InChIInChI=1S/C14H13FN2O2/c1-10-6-7-17(16-10)9-12-2-4-13(15)8-11(12)3-5-14(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyQXAMIMXQUILCDP-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.48
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-[2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037681
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 79468265
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908766
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76908648
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77037676) is 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1ccn(Cc2ccc(F)cc2C=CC(=O)O)n1.
What is the InChIKey of 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is QXAMIMXQUILCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-10-6-7-17(16-10)9-12-2-4-13(15)8-11(12)3-5-14(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77037676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).