dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C25H19ClN2O5 — CID 169388413

IUPACdimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3ccccc3Cl)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H19ClN2O5/c1-31-24(29)21-22(27-28(23(21)25(30)32-2)17-8-4-3-5-9-17)16-12-14-18(15-13-16)33-20-11-7-6-10-19(20)26/h3-15H,1-2H3
InChIKeyJKBZTEBHCTVKTK-UHFFFAOYSA-N
MW462.89 g/mol
LogP5.56
Rot. Bonds6

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

dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388413) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388413
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Namedimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3ccccc3Cl)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H19ClN2O5/c1-31-24(29)21-22(27-28(23(21)25(30)32-2)17-8-4-3-5-9-17)16-12-14-18(15-13-16)33-20-11-7-6-10-19(20)26/h3-15H,1-2H3
InChIKeyJKBZTEBHCTVKTK-UHFFFAOYSA-N
XLogP5.56
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389057
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388413) is dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(Oc3ccccc3Cl)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is JKBZTEBHCTVKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-31-24(29)21-22(27-28(23(21)25(30)32-2)17-8-4-3-5-9-17)16-12-14-18(15-13-16)33-20-11-7-6-10-19(20)26/h3-15H,1-2H3.
What are the key properties of dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 462.89 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).