dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate

C13H10BrClN2O4 — CID 3589679

IUPACdimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccc(Br)cc2Cl)nc1C(=O)OC
InChIInChI=1S/C13H10BrClN2O4/c1-20-12(18)8-6-17(16-11(8)13(19)21-2)10-4-3-7(14)5-9(10)15/h3-6H,1-2H3
InChIKeyCEZMMQVFEHKCCW-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.86
Rot. Bonds3

About dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate

dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate (PubChem CID 3589679) has the molecular formula C13H10BrClN2O4 and a molecular weight of 373.59 g/mol. Its IUPAC name is dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
PubChem CID3589679
Molecular FormulaC13H10BrClN2O4
Molecular Weight373.59 g/mol
Exact Mass371.95
IUPAC Namedimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccc(Br)cc2Cl)nc1C(=O)OC
InChIInChI=1S/C13H10BrClN2O4/c1-20-12(18)8-6-17(16-11(8)13(19)21-2)10-4-3-7(14)5-9(10)15/h3-6H,1-2H3
InChIKeyCEZMMQVFEHKCCW-UHFFFAOYSA-N
XLogP2.86
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951428
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 1-(4-bromo-2-ethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 81289323
methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607503
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
1-(4-bromo-2-chlorophenyl)-3-methyl-1,2,4-triazole
CID 150398834
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
CID 84818283
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107617183

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate (CID 3589679) is dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate is COC(=O)c1cn(-c2ccc(Br)cc2Cl)nc1C(=O)OC.
What is the InChIKey of dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate?
The InChIKey is CEZMMQVFEHKCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O4/c1-20-12(18)8-6-17(16-11(8)13(19)21-2)10-4-3-7(14)5-9(10)15/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate?
dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate has a molecular weight of 373.59 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 3589679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).