methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate

C15H17BrN2O2 — CID 62795457

IUPACmethyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(C)cc(C)cc2C)c(C)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-8-6-9(2)14(10(3)7-8)18-11(4)12(16)13(17-18)15(19)20-5/h6-7H,1-5H3
InChIKeySJJKPWBWJPATSM-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.66
Rot. Bonds2

About methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate

methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate (PubChem CID 62795457) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate
PubChem CID62795457
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(C)cc(C)cc2C)c(C)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-8-6-9(2)14(10(3)7-8)18-11(4)12(16)13(17-18)15(19)20-5/h6-7H,1-5H3
InChIKeySJJKPWBWJPATSM-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate
CID 55120572
methyl 5-amino-3-(methylamino)-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylate
CID 102809021
dimethyl 7-bromo-5-methylpyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 165134241
6-methyl-4-oxo-1-(2,4,6-trimethylphenyl)pyridazine-3-carbohydrazide
CID 82420147
methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate
CID 178171396
5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
methyl 1-(2,4-dimethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63953612
methyl 6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrazine-2-carboxylate
CID 66458638
methyl 4-bromo-1,5-dimethylindazole-3-carboxylate
CID 156526127
3,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrazol-4-amine
CID 39247652
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate (CID 62795457) is methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2c(C)cc(C)cc2C)c(C)c1Br.
What is the InChIKey of methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate?
The InChIKey is SJJKPWBWJPATSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-8-6-9(2)14(10(3)7-8)18-11(4)12(16)13(17-18)15(19)20-5/h6-7H,1-5H3.
What are the key properties of methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate?
methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 62795457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).