[2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate

C14H14N2O4 — CID 3317720

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccn(C)n2)cc1
InChIInChI=1S/C14H14N2O4/c1-16-8-7-12(15-16)14(18)20-9-13(17)10-3-5-11(19-2)6-4-10/h3-8H,9H2,1-2H3
InChIKeyZOVWQYWUPCUQHH-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.47
Rot. Bonds5

About [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (PubChem CID 3317720) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
PubChem CID3317720
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccn(C)n2)cc1
InChIInChI=1S/C14H14N2O4/c1-16-8-7-12(15-16)14(18)20-9-13(17)10-3-5-11(19-2)6-4-10/h3-8H,9H2,1-2H3
InChIKeyZOVWQYWUPCUQHH-UHFFFAOYSA-N
XLogP1.47
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 3236836
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
2-oxo-2-phenylethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 886795
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
2-(4-methoxyphenyl)-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 3597203
2-oxo-2-phenylethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 4402615
4-isopropylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 842020
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 24816518
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
CID 42601295
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
CID 46230394
ethyl 1-[(2E)-2-hydroxyimino-2-phenylethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 49862766
ethyl 1-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 49862835

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (CID 3317720) is [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is COc1ccc(C(=O)COC(=O)c2ccn(C)n2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The InChIKey is ZOVWQYWUPCUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16-8-7-12(15-16)14(18)20-9-13(17)10-3-5-11(19-2)6-4-10/h3-8H,9H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 3317720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).