methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate

C13H12BrClN2O2 — CID 102766237

IUPACmethyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(Cl)c(C)n2)c(Br)c1
InChIInChI=1S/C13H12BrClN2O2/c1-8-12(15)7-17(16-8)6-10-4-3-9(5-11(10)14)13(18)19-2/h3-5,7H,6H2,1-2H3
InChIKeyVNGMXTCANPCLBZ-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.44
Rot. Bonds3

About methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate

methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate (PubChem CID 102766237) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
PubChem CID102766237
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Namemethyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(Cl)c(C)n2)c(Br)c1
InChIInChI=1S/C13H12BrClN2O2/c1-8-12(15)7-17(16-8)6-10-4-3-9(5-11(10)14)13(18)19-2/h3-5,7H,6H2,1-2H3
InChIKeyVNGMXTCANPCLBZ-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate 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 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 104825017
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 58827121
methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
CID 102768231
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate (CID 102766237) is methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc(Cl)c(C)n2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
The InChIKey is VNGMXTCANPCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-8-12(15)7-17(16-8)6-10-4-3-9(5-11(10)14)13(18)19-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate has a molecular weight of 343.61 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 102766237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).