(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid

C15H15FN2O3 — CID 115956938

IUPAC(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESCc1cc(COc2c(F)cccc2/C=C/C(=O)O)n(C)n1
InChIInChI=1S/C15H15FN2O3/c1-10-8-12(18(2)17-10)9-21-15-11(6-7-14(19)20)4-3-5-13(15)16/h3-8H,9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyWHFLEBIYFZLKGC-VOTSOKGWSA-N
MW290.29 g/mol
LogP2.54
Rot. Bonds5

About (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 115956938) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
PubChem CID115956938
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESCc1cc(COc2c(F)cccc2/C=C/C(=O)O)n(C)n1
InChIInChI=1S/C15H15FN2O3/c1-10-8-12(18(2)17-10)9-21-15-11(6-7-14(19)20)4-3-5-13(15)16/h3-8H,9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyWHFLEBIYFZLKGC-VOTSOKGWSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044193
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 77125357
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953447

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid (CID 115956938) is (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid is Cc1cc(COc2c(F)cccc2/C=C/C(=O)O)n(C)n1.
What is the InChIKey of (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is WHFLEBIYFZLKGC-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-8-12(18(2)17-10)9-21-15-11(6-7-14(19)20)4-3-5-13(15)16/h3-8H,9H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115956938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).