(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid

C16H16N2O4 — CID 28811169

IUPAC(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1/C=C/C(=O)O
InChIInChI=1S/C16H16N2O4/c1-3-22-16(21)15-12(6-9-14(19)20)10-18(17-15)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,19,20)/b9-6+
InChIKeyYDOJDDPSONKTDT-RMKNXTFCSA-N
MW300.31 g/mol
LogP2.46
Rot. Bonds5

About (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 28811169) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID28811169
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1/C=C/C(=O)O
InChIInChI=1S/C16H16N2O4/c1-3-22-16(21)15-12(6-9-14(19)20)10-18(17-15)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,19,20)/b9-6+
InChIKeyYDOJDDPSONKTDT-RMKNXTFCSA-N
XLogP2.46
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid (CID 28811169) is (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid is CCOC(=O)c1nn(-c2ccc(C)cc2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is YDOJDDPSONKTDT-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-22-16(21)15-12(6-9-14(19)20)10-18(17-15)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 28811169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).