dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C23H20N2O9 — CID 136748346

IUPACdimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(O)ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1C(=O)OC
InChIInChI=1S/C23H20N2O9/c1-31-20(27)15-13(10-11-14(26)16(15)21(28)32-2)18-17(22(29)33-3)19(23(30)34-4)25(24-18)12-8-6-5-7-9-12/h5-11,26H,1-4H3
InChIKeyKIZSZCNFUWLAHX-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.39
Rot. Bonds6

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

dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 136748346) has the molecular formula C23H20N2O9 and a molecular weight of 468.42 g/mol. Its IUPAC name is dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID136748346
Molecular FormulaC23H20N2O9
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Namedimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(O)ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1C(=O)OC
InChIInChI=1S/C23H20N2O9/c1-31-20(27)15-13(10-11-14(26)16(15)21(28)32-2)18-17(22(29)33-3)19(23(30)34-4)25(24-18)12-8-6-5-7-9-12/h5-11,26H,1-4H3
InChIKeyKIZSZCNFUWLAHX-UHFFFAOYSA-N
XLogP2.39
TPSA143.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid
CID 169389643
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389506
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 136748346) is dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(O)ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KIZSZCNFUWLAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O9/c1-31-20(27)15-13(10-11-14(26)16(15)21(28)32-2)18-17(22(29)33-3)19(23(30)34-4)25(24-18)12-8-6-5-7-9-12/h5-11,26H,1-4H3.
What are the key properties of dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 468.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 136748346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).