dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C19H14Br2N2O5 — CID 169387348

IUPACdimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)cc(Br)c2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H14Br2N2O5/c1-27-18(25)14-15(12-8-10(20)9-13(21)17(12)24)22-23(16(14)19(26)28-2)11-6-4-3-5-7-11/h3-9,24H,1-2H3
InChIKeyFGAXVLPSPBJHIA-UHFFFAOYSA-N
MW510.14 g/mol
LogP4.34
Rot. Bonds4

About dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387348) has the molecular formula C19H14Br2N2O5 and a molecular weight of 510.14 g/mol. Its IUPAC name is dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387348
Molecular FormulaC19H14Br2N2O5
Molecular Weight510.14 g/mol
Exact Mass507.93
IUPAC Namedimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)cc(Br)c2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H14Br2N2O5/c1-27-18(25)14-15(12-8-10(20)9-13(21)17(12)24)22-23(16(14)19(26)28-2)11-6-4-3-5-7-11/h3-9,24H,1-2H3
InChIKeyFGAXVLPSPBJHIA-UHFFFAOYSA-N
XLogP4.34
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.14
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388217
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389391
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387348) is dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Br)cc(Br)c2O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is FGAXVLPSPBJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O5/c1-27-18(25)14-15(12-8-10(20)9-13(21)17(12)24)22-23(16(14)19(26)28-2)11-6-4-3-5-7-11/h3-9,24H,1-2H3.
What are the key properties of dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 510.14 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).