methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate

C30H23BrN4O4 — CID 132571324

IUPACmethyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(=O)C(=O)Nc2ccc(C)cc2)c(-c2ccc(Br)cc2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C30H23BrN4O4/c1-17-9-15-21(16-10-17)32-29(37)27(36)25-24(30(38)39-3)23-18(2)34-35(22-7-5-4-6-8-22)28(23)33-26(25)19-11-13-20(31)14-12-19/h4-16H,1-3H3,(H,32,37)
InChIKeyJMXXPLIFGUKVLX-UHFFFAOYSA-N
MW583.44 g/mol
LogP6.07
Rot. Bonds6

About methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate

methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 132571324) has the molecular formula C30H23BrN4O4 and a molecular weight of 583.44 g/mol. Its IUPAC name is methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID132571324
Molecular FormulaC30H23BrN4O4
Molecular Weight583.44 g/mol
Exact Mass582.09
IUPAC Namemethyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(=O)C(=O)Nc2ccc(C)cc2)c(-c2ccc(Br)cc2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C30H23BrN4O4/c1-17-9-15-21(16-10-17)32-29(37)27(36)25-24(30(38)39-3)23-18(2)34-35(22-7-5-4-6-8-22)28(23)33-26(25)19-11-13-20(31)14-12-19/h4-16H,1-3H3,(H,32,37)
InChIKeyJMXXPLIFGUKVLX-UHFFFAOYSA-N
XLogP6.07
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoyl-3-methyl-1,6-diphenylpyrazolo[3,4-b]pyridin-5-yl)-N-(4-chlorophenyl)-2-oxoacetamide
CID 132571321
N-(4-bromophenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863859
3,6-dimethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927948
3-(6-methoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-N-(4-methylphenyl)propanamide
CID 50796242
8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene
CID 139221262
methyl 3-(4-bromophenyl)-2-(4-methylphenyl)-5-phenylimidazole-4-carboxylate
CID 102223701
methyl 4-chloro-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743206
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
N-(4-methoxyphenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927920
N-(4-bromophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745504
[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea
CID 10862088
N-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059043

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 132571324) is methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate is COC(=O)c1c(C(=O)C(=O)Nc2ccc(C)cc2)c(-c2ccc(Br)cc2)nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is JMXXPLIFGUKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN4O4/c1-17-9-15-21(16-10-17)32-29(37)27(36)25-24(30(38)39-3)23-18(2)34-35(22-7-5-4-6-8-22)28(23)33-26(25)19-11-13-20(31)14-12-19/h4-16H,1-3H3,(H,32,37).
What are the key properties of methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 583.44 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 132571324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).