methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate

C12H10BrClN2O2 — CID 71668549

IUPACmethyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C12H10BrClN2O2/c1-16-11(12(17)18-2)9(13)10(15-16)7-3-5-8(14)6-4-7/h3-6H,1-2H3
InChIKeyLGNYQCSJTZIIKS-UHFFFAOYSA-N
MW329.58 g/mol
LogP3.29
Rot. Bonds2

About methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate

methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate (PubChem CID 71668549) has the molecular formula C12H10BrClN2O2 and a molecular weight of 329.58 g/mol. Its IUPAC name is methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate
PubChem CID71668549
Molecular FormulaC12H10BrClN2O2
Molecular Weight329.58 g/mol
Exact Mass327.96
IUPAC Namemethyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C12H10BrClN2O2/c1-16-11(12(17)18-2)9(13)10(15-16)7-3-5-8(14)6-4-7/h3-6H,1-2H3
InChIKeyLGNYQCSJTZIIKS-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(4-chlorophenyl)-1,5-dimethylpyrazole
CID 83746918
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
methyl 4-amino-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 165123998
methyl 5-chloro-2-methylindazole-3-carboxylate
CID 154725779
4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 116858402
methyl 5-bromo-6-(4-chlorophenyl)pyrazine-2-carboxylate
CID 86619571
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
4-bromo-3-(3-ethyl-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 116858418
methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate
CID 86634702
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
methyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748765

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate (CID 71668549) is methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate is COC(=O)c1c(Br)c(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is LGNYQCSJTZIIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2/c1-16-11(12(17)18-2)9(13)10(15-16)7-3-5-8(14)6-4-7/h3-6H,1-2H3.
What are the key properties of methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate?
methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 329.58 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 71668549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).