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

C26H20BrClN2O5 — CID 169389010

IUPACdimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)ccc2OCc2cccc(Cl)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20BrClN2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-9-4-3-5-10-19)20-14-17(27)11-12-21(20)35-15-16-7-6-8-18(28)13-16/h3-14H,15H2,1-2H3
InChIKeyVTCLTCVPKSYKNN-UHFFFAOYSA-N
MW555.81 g/mol
LogP6.11
Rot. Bonds7

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

dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389010) has the molecular formula C26H20BrClN2O5 and a molecular weight of 555.81 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389010
Molecular FormulaC26H20BrClN2O5
Molecular Weight555.81 g/mol
Exact Mass554.02
IUPAC Namedimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)ccc2OCc2cccc(Cl)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20BrClN2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-9-4-3-5-10-19)20-14-17(27)11-12-21(20)35-15-16-7-6-8-18(28)13-16/h3-14H,15H2,1-2H3
InChIKeyVTCLTCVPKSYKNN-UHFFFAOYSA-N
XLogP6.11
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389021
dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389405
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389010) is dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Br)ccc2OCc2cccc(Cl)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is VTCLTCVPKSYKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-9-4-3-5-10-19)20-14-17(27)11-12-21(20)35-15-16-7-6-8-18(28)13-16/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 555.81 g/mol, XLogP of 6.11, 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-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).