3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide

C24H20BrN7O2 — CID 136604364

IUPAC3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(Br)c2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1
InChIInChI=1S/C24H20BrN7O2/c1-13-6-4-9-19(15(13)3)31-21-18(12-26-31)23(34)29-24(28-21)32-20(10-14(2)30-32)27-22(33)16-7-5-8-17(25)11-16/h4-12H,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyHRBOGPOEBAJURO-UHFFFAOYSA-N
MW518.38 g/mol
LogP4.23
Rot. Bonds4

About 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide

3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 136604364) has the molecular formula C24H20BrN7O2 and a molecular weight of 518.38 g/mol. Its IUPAC name is 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID136604364
Molecular FormulaC24H20BrN7O2
Molecular Weight518.38 g/mol
Exact Mass517.09
IUPAC Name3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(Br)c2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1
InChIInChI=1S/C24H20BrN7O2/c1-13-6-4-9-19(15(13)3)31-21-18(12-26-31)23(34)29-24(28-21)32-20(10-14(2)30-32)27-22(33)16-7-5-8-17(25)11-16/h4-12H,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyHRBOGPOEBAJURO-UHFFFAOYSA-N
XLogP4.23
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-1-carboxamide
CID 136604384
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 136604366
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-(dimethylsulfamoyl)benzamide
CID 136604408
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 136604432
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 136603986
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603913
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (CID 136604364) is 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cccc(Br)c2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1.
What is the InChIKey of 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is HRBOGPOEBAJURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN7O2/c1-13-6-4-9-19(15(13)3)31-21-18(12-26-31)23(34)29-24(28-21)32-20(10-14(2)30-32)27-22(33)16-7-5-8-17(25)11-16/h4-12H,1-3H3,(H,27,33)(H,28,29,34).
What are the key properties of 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 518.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 136604364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).