(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C16H18N2O3 — CID 43364348

IUPAC(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCc1ccccc1Oc1c(/C=C/C(=O)O)c(C)nn1C
InChIInChI=1S/C16H18N2O3/c1-4-12-7-5-6-8-14(12)21-16-13(9-10-15(19)20)11(2)17-18(16)3/h5-10H,4H2,1-3H3,(H,19,20)/b10-9+
InChIKeyDUMYJOHFSOYERN-MDZDMXLPSA-N
MW286.33 g/mol
LogP3.18
Rot. Bonds5

About (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 43364348) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID43364348
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCc1ccccc1Oc1c(/C=C/C(=O)O)c(C)nn1C
InChIInChI=1S/C16H18N2O3/c1-4-12-7-5-6-8-14(12)21-16-13(9-10-15(19)20)11(2)17-18(16)3/h5-10H,4H2,1-3H3,(H,19,20)/b10-9+
InChIKeyDUMYJOHFSOYERN-MDZDMXLPSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 43364348) is (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is CCc1ccccc1Oc1c(/C=C/C(=O)O)c(C)nn1C.
What is the InChIKey of (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DUMYJOHFSOYERN-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-12-7-5-6-8-14(12)21-16-13(9-10-15(19)20)11(2)17-18(16)3/h5-10H,4H2,1-3H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 43364348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).