dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C19H12BrCl2FN2O4 — CID 169388366

IUPACdimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cc(Br)c(Cl)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H12BrCl2FN2O4/c1-28-18(26)13-16(12-11(21)8-10(20)14(22)15(12)23)24-25(17(13)19(27)29-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyWJAZYCQOXMTDAD-UHFFFAOYSA-N
MW502.12 g/mol
LogP5.32
Rot. Bonds4

About dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388366) has the molecular formula C19H12BrCl2FN2O4 and a molecular weight of 502.12 g/mol. Its IUPAC name is dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388366
Molecular FormulaC19H12BrCl2FN2O4
Molecular Weight502.12 g/mol
Exact Mass499.93
IUPAC Namedimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cc(Br)c(Cl)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H12BrCl2FN2O4/c1-28-18(26)13-16(12-11(21)8-10(20)14(22)15(12)23)24-25(17(13)19(27)29-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyWJAZYCQOXMTDAD-UHFFFAOYSA-N
XLogP5.32
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate 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

dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390143
dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388749
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389600
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388366) is dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(Cl)cc(Br)c(Cl)c2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WJAZYCQOXMTDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2FN2O4/c1-28-18(26)13-16(12-11(21)8-10(20)14(22)15(12)23)24-25(17(13)19(27)29-2)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 502.12 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).