dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C26H19ClN2O6 — CID 169389057

IUPACdimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC(=O)c3ccccc3Cl)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H19ClN2O6/c1-33-25(31)21-22(28-29(23(21)26(32)34-2)17-8-4-3-5-9-17)16-12-14-18(15-13-16)35-24(30)19-10-6-7-11-20(19)27/h3-15H,1-2H3
InChIKeyCLRSCGVMQFZVBQ-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.99
Rot. Bonds6

About dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389057) has the molecular formula C26H19ClN2O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389057
Molecular FormulaC26H19ClN2O6
Molecular Weight490.90 g/mol
Exact Mass490.09
IUPAC Namedimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC(=O)c3ccccc3Cl)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H19ClN2O6/c1-33-25(31)21-22(28-29(23(21)26(32)34-2)17-8-4-3-5-9-17)16-12-14-18(15-13-16)35-24(30)19-10-6-7-11-20(19)27/h3-15H,1-2H3
InChIKeyCLRSCGVMQFZVBQ-UHFFFAOYSA-N
XLogP4.99
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388413
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
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-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389057) is dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC(=O)c3ccccc3Cl)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CLRSCGVMQFZVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6/c1-33-25(31)21-22(28-29(23(21)26(32)34-2)17-8-4-3-5-9-17)16-12-14-18(15-13-16)35-24(30)19-10-6-7-11-20(19)27/h3-15H,1-2H3.
What are the key properties of dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 490.90 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).