dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H23BrN2O5 — CID 169389013

IUPACdimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)ccc2OCc2cccc(C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H23BrN2O5/c1-17-8-7-9-18(14-17)16-35-22-13-12-19(28)15-21(22)24-23(26(31)33-2)25(27(32)34-3)30(29-24)20-10-5-4-6-11-20/h4-15H,16H2,1-3H3
InChIKeyJXBPREIZHKQIJR-UHFFFAOYSA-N
MW535.39 g/mol
LogP5.76
Rot. Bonds7

About dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389013) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389013
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC Namedimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)ccc2OCc2cccc(C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H23BrN2O5/c1-17-8-7-9-18(14-17)16-35-22-13-12-19(28)15-21(22)24-23(26(31)33-2)25(27(32)34-3)30(29-24)20-10-5-4-6-11-20/h4-15H,16H2,1-3H3
InChIKeyJXBPREIZHKQIJR-UHFFFAOYSA-N
XLogP5.76
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389013) is dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Br)ccc2OCc2cccc(C)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is JXBPREIZHKQIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-17-8-7-9-18(14-17)16-35-22-13-12-19(28)15-21(22)24-23(26(31)33-2)25(27(32)34-3)30(29-24)20-10-5-4-6-11-20/h4-15H,16H2,1-3H3.
What are the key properties of dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 535.39 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).