(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid

C13H13N3O3 — CID 116802424

IUPAC(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid
SMILESCCn1cc(Oc2ccc(/C=C/C(=O)O)cn2)cn1
InChIInChI=1S/C13H13N3O3/c1-2-16-9-11(8-15-16)19-12-5-3-10(7-14-12)4-6-13(17)18/h3-9H,2H2,1H3,(H,17,18)/b6-4+
InChIKeyWNPWBLSKCFWAJE-GQCTYLIASA-N
MW259.27 g/mol
LogP2.19
Rot. Bonds5

About (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 116802424) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid
PubChem CID116802424
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid
SMILESCCn1cc(Oc2ccc(/C=C/C(=O)O)cn2)cn1
InChIInChI=1S/C13H13N3O3/c1-2-16-9-11(8-15-16)19-12-5-3-10(7-14-12)4-6-13(17)18/h3-9H,2H2,1H3,(H,17,18)/b6-4+
InChIKeyWNPWBLSKCFWAJE-GQCTYLIASA-N
XLogP2.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802431
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632893
(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632890
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 80638679
[5-(1-ethylpyrazol-4-yl)oxypyrazin-2-yl]methanol
CID 107373241
1-[6-(1-propylpyrazol-4-yl)oxy-3-pyridinyl]ethanone
CID 116801606
N-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 116802121
(E)-3-[6-(3-cyanophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633791
ethyl (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 118170825
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801587

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid (CID 116802424) is (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid is CCn1cc(Oc2ccc(/C=C/C(=O)O)cn2)cn1.
What is the InChIKey of (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WNPWBLSKCFWAJE-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-16-9-11(8-15-16)19-12-5-3-10(7-14-12)4-6-13(17)18/h3-9H,2H2,1H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 259.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 116802424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).