4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide

C17H14BrN7O2 — CID 75119272

IUPAC4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2)n(C2=NC(=O)C3C=NN(C)C3=N2)n1
InChIInChI=1S/C17H14BrN7O2/c1-9-7-13(20-15(26)10-3-5-11(18)6-4-10)25(23-9)17-21-14-12(16(27)22-17)8-19-24(14)2/h3-8,12H,1-2H3,(H,20,26)
InChIKeySHHQASXOSFWZNN-UHFFFAOYSA-N
MW428.25 g/mol
LogP1.90
Rot. Bonds2

About 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide

4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (PubChem CID 75119272) has the molecular formula C17H14BrN7O2 and a molecular weight of 428.25 g/mol. Its IUPAC name is 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
PubChem CID75119272
Molecular FormulaC17H14BrN7O2
Molecular Weight428.25 g/mol
Exact Mass427.04
IUPAC Name4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2)n(C2=NC(=O)C3C=NN(C)C3=N2)n1
InChIInChI=1S/C17H14BrN7O2/c1-9-7-13(20-15(26)10-3-5-11(18)6-4-10)25(23-9)17-21-14-12(16(27)22-17)8-19-24(14)2/h3-8,12H,1-2H3,(H,20,26)
InChIKeySHHQASXOSFWZNN-UHFFFAOYSA-N
XLogP1.90
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119269
3-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119271
4-(diethylsulfamoyl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119319
3,4-diethoxy-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119265
2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119337
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 75119431
4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 75119244
N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 74415597
N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 74776677
4-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753233
N-(4-bromophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4862154
4-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 122300583

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (CID 75119272) is 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(Br)cc2)n(C2=NC(=O)C3C=NN(C)C3=N2)n1.
What is the InChIKey of 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The InChIKey is SHHQASXOSFWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN7O2/c1-9-7-13(20-15(26)10-3-5-11(18)6-4-10)25(23-9)17-21-14-12(16(27)22-17)8-19-24(14)2/h3-8,12H,1-2H3,(H,20,26).
What are the key properties of 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide has a molecular weight of 428.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 75119272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).