ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate

C13H13FN2O3 — CID 58158460

IUPACethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H13FN2O3/c1-3-19-13(18)11-8-15(2)16(12(11)17)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3
InChIKeyFYDVXQSINSMIDG-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.49
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate

ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate (PubChem CID 58158460) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate
PubChem CID58158460
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Nameethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H13FN2O3/c1-3-19-13(18)11-8-15(2)16(12(11)17)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3
InChIKeyFYDVXQSINSMIDG-UHFFFAOYSA-N
XLogP1.49
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate (CID 58158460) is ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate is CCOC(=O)c1cn(C)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate?
The InChIKey is FYDVXQSINSMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-19-13(18)11-8-15(2)16(12(11)17)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate?
ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylate is sourced from PubChem (CID 58158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).