dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H24N2O7S — CID 169390193

IUPACdimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2S(=O)c2cc(OC)ccc2OC)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H24N2O7S/c1-33-18-14-15-20(34-2)22(16-18)37(32)21-13-9-8-12-19(21)24-23(26(30)35-3)25(27(31)36-4)29(28-24)17-10-6-5-7-11-17/h5-16H,1-4H3
InChIKeyFLKXXEOMODMTNE-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.30
Rot. Bonds8

About dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390193) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390193
Molecular FormulaC27H24N2O7S
Molecular Weight520.56 g/mol
Exact Mass520.13
IUPAC Namedimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2S(=O)c2cc(OC)ccc2OC)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H24N2O7S/c1-33-18-14-15-20(34-2)22(16-18)37(32)21-13-9-8-12-19(21)24-23(26(30)35-3)25(27(31)36-4)29(28-24)17-10-6-5-7-11-17/h5-16H,1-4H3
InChIKeyFLKXXEOMODMTNE-UHFFFAOYSA-N
XLogP4.30
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 3-(2,7-dimethoxynaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388753
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390190
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389766

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169390193) is dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2S(=O)c2cc(OC)ccc2OC)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is FLKXXEOMODMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-33-18-14-15-20(34-2)22(16-18)37(32)21-13-9-8-12-19(21)24-23(26(30)35-3)25(27(31)36-4)29(28-24)17-10-6-5-7-11-17/h5-16H,1-4H3.
What are the key properties of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).