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

C25H19ClN2O4 — CID 169388156

IUPACdimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2-c2ccc(Cl)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H19ClN2O4/c1-31-24(29)21-22(20-11-7-6-10-19(20)16-12-14-17(26)15-13-16)27-28(23(21)25(30)32-2)18-8-4-3-5-9-18/h3-15H,1-2H3
InChIKeyINBSIATYRDTUGS-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.43
Rot. Bonds5

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

dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388156) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388156
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Namedimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2-c2ccc(Cl)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H19ClN2O4/c1-31-24(29)21-22(20-11-7-6-10-19(20)16-12-14-17(26)15-13-16)27-28(23(21)25(30)32-2)18-8-4-3-5-9-18/h3-15H,1-2H3
InChIKeyINBSIATYRDTUGS-UHFFFAOYSA-N
XLogP5.43
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
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-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
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-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
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 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389820

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388156) is dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2-c2ccc(Cl)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is INBSIATYRDTUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-31-24(29)21-22(20-11-7-6-10-19(20)16-12-14-17(26)15-13-16)27-28(23(21)25(30)32-2)18-8-4-3-5-9-18/h3-15H,1-2H3.
What are the key properties of dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 446.89 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).