ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate

C16H16BrFN2O4 — CID 162760567

IUPACethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccc(F)cc2)nn1CCOC(C)=O
InChIInChI=1S/C16H16BrFN2O4/c1-3-23-16(22)15-13(17)14(11-4-6-12(18)7-5-11)19-20(15)8-9-24-10(2)21/h4-7H,3,8-9H2,1-2H3
InChIKeyUOSLKULOSWPZCA-UHFFFAOYSA-N
MW399.22 g/mol
LogP3.19
Rot. Bonds6

About ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate

ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate (PubChem CID 162760567) has the molecular formula C16H16BrFN2O4 and a molecular weight of 399.22 g/mol. Its IUPAC name is ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate
PubChem CID162760567
Molecular FormulaC16H16BrFN2O4
Molecular Weight399.22 g/mol
Exact Mass398.03
IUPAC Nameethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccc(F)cc2)nn1CCOC(C)=O
InChIInChI=1S/C16H16BrFN2O4/c1-3-23-16(22)15-13(17)14(11-4-6-12(18)7-5-11)19-20(15)8-9-24-10(2)21/h4-7H,3,8-9H2,1-2H3
InChIKeyUOSLKULOSWPZCA-UHFFFAOYSA-N
XLogP3.19
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate (CID 162760567) is ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(-c2ccc(F)cc2)nn1CCOC(C)=O.
What is the InChIKey of ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate?
The InChIKey is UOSLKULOSWPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O4/c1-3-23-16(22)15-13(17)14(11-4-6-12(18)7-5-11)19-20(15)8-9-24-10(2)21/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate?
ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate has a molecular weight of 399.22 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162760567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).