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

C25H20N2O5 — CID 169388581

IUPACdimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-c3ccccc3O)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H20N2O5/c1-31-24(29)21-22(17-14-12-16(13-15-17)19-10-6-7-11-20(19)28)26-27(23(21)25(30)32-2)18-8-4-3-5-9-18/h3-15,28H,1-2H3
InChIKeyHSCLWQIAKAYETK-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.49
Rot. Bonds5

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

dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388581) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388581
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namedimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-c3ccccc3O)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H20N2O5/c1-31-24(29)21-22(17-14-12-16(13-15-17)19-10-6-7-11-20(19)28)26-27(23(21)25(30)32-2)18-8-4-3-5-9-18/h3-15,28H,1-2H3
InChIKeyHSCLWQIAKAYETK-UHFFFAOYSA-N
XLogP4.49
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389820
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
dimethyl 3-(3-carbamoyl-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389662

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388581) is dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(-c3ccccc3O)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is HSCLWQIAKAYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-24(29)21-22(17-14-12-16(13-15-17)19-10-6-7-11-20(19)28)26-27(23(21)25(30)32-2)18-8-4-3-5-9-18/h3-15,28H,1-2H3.
What are the key properties of dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).