[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C13H11FN2O3 — CID 55425854

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCC(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C13H11FN2O3/c1-16-7-10(6-15-16)13(18)19-8-12(17)9-2-4-11(14)5-3-9/h2-7H,8H2,1H3
InChIKeyFQZNNBJNQHBRMR-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.60
Rot. Bonds4

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

[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 55425854) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID55425854
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCC(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C13H11FN2O3/c1-16-7-10(6-15-16)13(18)19-8-12(17)9-2-4-11(14)5-3-9/h2-7H,8H2,1H3
InChIKeyFQZNNBJNQHBRMR-UHFFFAOYSA-N
XLogP1.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 75484648
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575758
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753150
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
CID 114347242
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425836
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 55425854) is [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCC(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is FQZNNBJNQHBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-16-7-10(6-15-16)13(18)19-8-12(17)9-2-4-11(14)5-3-9/h2-7H,8H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 262.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55425854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).