dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H16BrFN2O5 — CID 169390167

IUPACdimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(F)c(Br)c2OC)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrFN2O5/c1-27-18-12(9-10-13(22)15(18)21)16-14(19(25)28-2)17(20(26)29-3)24(23-16)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyAPTUIYZEJNSWFX-UHFFFAOYSA-N
MW463.26 g/mol
LogP4.02
Rot. Bonds5

About dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390167) has the molecular formula C20H16BrFN2O5 and a molecular weight of 463.26 g/mol. Its IUPAC name is dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390167
Molecular FormulaC20H16BrFN2O5
Molecular Weight463.26 g/mol
Exact Mass462.02
IUPAC Namedimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(F)c(Br)c2OC)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrFN2O5/c1-27-18-12(9-10-13(22)15(18)21)16-14(19(25)28-2)17(20(26)29-3)24(23-16)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyAPTUIYZEJNSWFX-UHFFFAOYSA-N
XLogP4.02
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169390167) is dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(F)c(Br)c2OC)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is APTUIYZEJNSWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O5/c1-27-18-12(9-10-13(22)15(18)21)16-14(19(25)28-2)17(20(26)29-3)24(23-16)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 463.26 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).