dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C24H24N2O7 — CID 169389506

IUPACdimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(C(=O)OC(C)(C)C)ccc2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H24N2O7/c1-24(2,3)33-21(28)14-11-12-17(27)16(13-14)19-18(22(29)31-4)20(23(30)32-5)26(25-19)15-9-7-6-8-10-15/h6-13,27H,1-5H3
InChIKeyIOCDFEQADGSKAD-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.77
Rot. Bonds5

About dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389506) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389506
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Namedimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(C(=O)OC(C)(C)C)ccc2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H24N2O7/c1-24(2,3)33-21(28)14-11-12-17(27)16(13-14)19-18(22(29)31-4)20(23(30)32-5)26(25-19)15-9-7-6-8-10-15/h6-13,27H,1-5H3
InChIKeyIOCDFEQADGSKAD-UHFFFAOYSA-N
XLogP3.77
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-hydroxybenzenesulfonic acid
CID 169389643
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
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-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
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 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(3-carbamoyl-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389662
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389506) is dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(C(=O)OC(C)(C)C)ccc2O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is IOCDFEQADGSKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-24(2,3)33-21(28)14-11-12-17(27)16(13-14)19-18(22(29)31-4)20(23(30)32-5)26(25-19)15-9-7-6-8-10-15/h6-13,27H,1-5H3.
What are the key properties of dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 452.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).