methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate

C18H20N2O4 — CID 134842305

IUPACmethyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)C(C)n1nc(C(=O)OC)cc1/C=C/c1ccccc1
InChIInChI=1S/C18H20N2O4/c1-4-24-17(21)13(2)20-15(12-16(19-20)18(22)23-3)11-10-14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/b11-10+
InChIKeyYQEIJDBMXKOXLD-ZHACJKMWSA-N
MW328.37 g/mol
LogP2.96
Rot. Bonds6

About methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate

methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate (PubChem CID 134842305) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate
PubChem CID134842305
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)C(C)n1nc(C(=O)OC)cc1/C=C/c1ccccc1
InChIInChI=1S/C18H20N2O4/c1-4-24-17(21)13(2)20-15(12-16(19-20)18(22)23-3)11-10-14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/b11-10+
InChIKeyYQEIJDBMXKOXLD-ZHACJKMWSA-N
XLogP2.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate (CID 134842305) is methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate is CCOC(=O)C(C)n1nc(C(=O)OC)cc1/C=C/c1ccccc1.
What is the InChIKey of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate?
The InChIKey is YQEIJDBMXKOXLD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-24-17(21)13(2)20-15(12-16(19-20)18(22)23-3)11-10-14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/b11-10+.
What are the key properties of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate?
methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-[(E)-2-phenylethenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 134842305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).