ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate

C13H13FN2O2 — CID 26597179

IUPACethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-8-11(15-16(12)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeyXGXNILPHEHLPMZ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.40
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate

ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate (PubChem CID 26597179) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
PubChem CID26597179
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-8-11(15-16(12)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeyXGXNILPHEHLPMZ-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
CID 134085993
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
N-(2-ethoxypyrimidin-5-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122301993
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
CID 139267356
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
ethyl 2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 42877159
ethane;ethyl 3-(furan-2-yl)-1-methylpyrazole-5-carboxylate
CID 143899550
ethyl 1-methyl-3-(3,5,6-trimethyl-2-pyridinyl)pyrazole-5-carboxylate
CID 59946948
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate (CID 26597179) is ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is XGXNILPHEHLPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)12-8-11(15-16(12)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate?
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 26597179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).