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

C19H12BrF3N2O4 — CID 169389726

IUPACdimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)c(F)cc(Br)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H12BrF3N2O4/c1-28-18(26)13-16(12-14(22)10(20)8-11(21)15(12)23)24-25(17(13)19(27)29-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyGYASLVDIXHVARG-UHFFFAOYSA-N
MW469.21 g/mol
LogP4.29
Rot. Bonds4

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

dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389726) has the molecular formula C19H12BrF3N2O4 and a molecular weight of 469.21 g/mol. Its IUPAC name is dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389726
Molecular FormulaC19H12BrF3N2O4
Molecular Weight469.21 g/mol
Exact Mass467.99
IUPAC Namedimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)c(F)cc(Br)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H12BrF3N2O4/c1-28-18(26)13-16(12-14(22)10(20)8-11(21)15(12)23)24-25(17(13)19(27)29-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyGYASLVDIXHVARG-UHFFFAOYSA-N
XLogP4.29
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.21
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388366
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389600
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390088
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389742
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389726) is dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(F)c(F)cc(Br)c2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is GYASLVDIXHVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N2O4/c1-28-18(26)13-16(12-14(22)10(20)8-11(21)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-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 469.21 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).