dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H16BrN3O7 — CID 169388217

IUPACdimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc([N+](=O)[O-])c(C)c(Br)c2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrN3O7/c1-10-13(24(28)29)9-12(18(25)15(10)21)16-14(19(26)30-2)17(20(27)31-3)23(22-16)11-7-5-4-6-8-11/h4-9,25H,1-3H3
InChIKeyGKKNNVWROXSLOY-UHFFFAOYSA-N
MW490.27 g/mol
LogP3.80
Rot. Bonds5

About dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388217) has the molecular formula C20H16BrN3O7 and a molecular weight of 490.27 g/mol. Its IUPAC name is dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388217
Molecular FormulaC20H16BrN3O7
Molecular Weight490.27 g/mol
Exact Mass489.02
IUPAC Namedimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc([N+](=O)[O-])c(C)c(Br)c2O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrN3O7/c1-10-13(24(28)29)9-12(18(25)15(10)21)16-14(19(26)30-2)17(20(27)31-3)23(22-16)11-7-5-4-6-8-11/h4-9,25H,1-3H3
InChIKeyGKKNNVWROXSLOY-UHFFFAOYSA-N
XLogP3.80
TPSA133.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388215
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389400
dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389708
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389167
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389759

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388217) is dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc([N+](=O)[O-])c(C)c(Br)c2O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is GKKNNVWROXSLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O7/c1-10-13(24(28)29)9-12(18(25)15(10)21)16-14(19(26)30-2)17(20(27)31-3)23(22-16)11-7-5-4-6-8-11/h4-9,25H,1-3H3.
What are the key properties of dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 490.27 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).