dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate

C25H20N2O4 — CID 169387538

IUPACdimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H20N2O4/c1-30-24(28)21-22(20-16-10-9-15-19(20)17-11-5-3-6-12-17)26-27(23(21)25(29)31-2)18-13-7-4-8-14-18/h3-16H,1-2H3
InChIKeyCXJKCMMRYNARFH-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.78
Rot. Bonds5

About dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 169387538) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
PubChem CID169387538
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Namedimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H20N2O4/c1-30-24(28)21-22(20-16-10-9-15-19(20)17-11-5-3-6-12-17)26-27(23(21)25(29)31-2)18-13-7-4-8-14-18/h3-16H,1-2H3
InChIKeyCXJKCMMRYNARFH-UHFFFAOYSA-N
XLogP4.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
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-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389766
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389900
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate (CID 169387538) is dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate?
The InChIKey is CXJKCMMRYNARFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-30-24(28)21-22(20-16-10-9-15-19(20)17-11-5-3-6-12-17)26-27(23(21)25(29)31-2)18-13-7-4-8-14-18/h3-16H,1-2H3.
What are the key properties of dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).