dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H16BrFN2O4 — CID 169390088

IUPACdimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(CBr)ccc2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrFN2O4/c1-27-19(25)16-17(14-10-12(11-21)8-9-15(14)22)23-24(18(16)20(26)28-2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyKHXURWJLHNJGJA-UHFFFAOYSA-N
MW447.26 g/mol
LogP4.15
Rot. Bonds5

About dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390088) has the molecular formula C20H16BrFN2O4 and a molecular weight of 447.26 g/mol. Its IUPAC name is dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390088
Molecular FormulaC20H16BrFN2O4
Molecular Weight447.26 g/mol
Exact Mass446.03
IUPAC Namedimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(CBr)ccc2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrFN2O4/c1-27-19(25)16-17(14-10-12(11-21)8-9-15(14)22)23-24(18(16)20(26)28-2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyKHXURWJLHNJGJA-UHFFFAOYSA-N
XLogP4.15
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390167
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
CID 169387582
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169390088) is dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(CBr)ccc2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KHXURWJLHNJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O4/c1-27-19(25)16-17(14-10-12(11-21)8-9-15(14)22)23-24(18(16)20(26)28-2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 447.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).