ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate

C15H15BrN2O3 — CID 4049186

IUPACethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-8-10(2)17-18(13)9-14(19)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyQFQOMRBTOZLPOL-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate

ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate (PubChem CID 4049186) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate
PubChem CID4049186
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Nameethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-8-10(2)17-18(13)9-14(19)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyQFQOMRBTOZLPOL-UHFFFAOYSA-N
XLogP3.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate (CID 4049186) is ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is QFQOMRBTOZLPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-8-10(2)17-18(13)9-14(19)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 4049186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).