2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide

C19H14BrN5O2 — CID 16804165

IUPAC2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccccc4Br)cnc32)cc1
InChIInChI=1S/C19H14BrN5O2/c1-12-6-8-13(9-7-12)25-17-15(10-22-25)19(27)24(11-21-17)23-18(26)14-4-2-3-5-16(14)20/h2-11H,1H3,(H,23,26)
InChIKeyVAKILZHSQADPIQ-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.04
Rot. Bonds3

About 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide

2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide (PubChem CID 16804165) has the molecular formula C19H14BrN5O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
PubChem CID16804165
Molecular FormulaC19H14BrN5O2
Molecular Weight424.26 g/mol
Exact Mass423.03
IUPAC Name2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccccc4Br)cnc32)cc1
InChIInChI=1S/C19H14BrN5O2/c1-12-6-8-13(9-7-12)25-17-15(10-22-25)19(27)24(11-21-17)23-18(26)14-4-2-3-5-16(14)20/h2-11H,1H3,(H,23,26)
InChIKeyVAKILZHSQADPIQ-UHFFFAOYSA-N
XLogP3.04
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804171
N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 18586689
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]naphthalene-1-carboxamide
CID 16811207
2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804172
2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
CID 16804179
5-bromo-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)furan-2-carboxamide
CID 16804132
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811190
4-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804090
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 42525032
2,4-dichloro-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811162
2-chloro-6-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804100
N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]thiophene-2-carboxamide
CID 16804279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide (CID 16804165) is 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide is Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccccc4Br)cnc32)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
The InChIKey is VAKILZHSQADPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2/c1-12-6-8-13(9-7-12)25-17-15(10-22-25)19(27)24(11-21-17)23-18(26)14-4-2-3-5-16(14)20/h2-11H,1H3,(H,23,26).
What are the key properties of 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide has a molecular weight of 424.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 16804165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).