3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid

C19H16N2O8S — CID 169389643

IUPAC3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid
SMILESCOC(=O)c1c(-c2cc(S(=O)(=O)O)ccc2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H16N2O8S/c1-28-18(23)15-16(13-10-12(30(25,26)27)8-9-14(13)22)20-21(17(15)19(24)29-2)11-6-4-3-5-7-11/h3-10,22H,1-2H3,(H,25,26,27)
InChIKeyJAXJCOLTRKXLNN-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.06
Rot. Bonds5

About 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid

3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid (PubChem CID 169389643) has the molecular formula C19H16N2O8S and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid
PubChem CID169389643
Molecular FormulaC19H16N2O8S
Molecular Weight432.41 g/mol
Exact Mass432.06
IUPAC Name3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid
SMILESCOC(=O)c1c(-c2cc(S(=O)(=O)O)ccc2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H16N2O8S/c1-28-18(23)15-16(13-10-12(30(25,26)27)8-9-14(13)22)20-21(17(15)19(24)29-2)11-6-4-3-5-7-11/h3-10,22H,1-2H3,(H,25,26,27)
InChIKeyJAXJCOLTRKXLNN-UHFFFAOYSA-N
XLogP2.06
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389506
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
CID 169387582
dimethyl 3-(3-carbamoyl-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389662
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid (CID 169389643) is 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid is COC(=O)c1c(-c2cc(S(=O)(=O)O)ccc2O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid?
The InChIKey is JAXJCOLTRKXLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O8S/c1-28-18(23)15-16(13-10-12(30(25,26)27)8-9-14(13)22)20-21(17(15)19(24)29-2)11-6-4-3-5-7-11/h3-10,22H,1-2H3,(H,25,26,27).
What are the key properties of 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid?
3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid has a molecular weight of 432.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 169389643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).