N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C21H18BrN5O2 — CID 30693387

IUPACN-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4Br)cnc32)c1
InChIInChI=1S/C21H18BrN5O2/c1-13-7-14(2)9-15(8-13)27-20-16(10-24-27)21(29)26(12-23-20)11-19(28)25-18-6-4-3-5-17(18)22/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyGRTIQBAZOJOYGM-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.60
Rot. Bonds4

About N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 30693387) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID30693387
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC NameN-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4Br)cnc32)c1
InChIInChI=1S/C21H18BrN5O2/c1-13-7-14(2)9-15(8-13)27-20-16(10-24-27)21(29)26(12-23-20)11-19(28)25-18-6-4-3-5-17(18)22/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyGRTIQBAZOJOYGM-UHFFFAOYSA-N
XLogP3.60
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 78793417
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 30692847
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyphenyl)acetamide
CID 30693016
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30693258
N-(5-chloro-2-methoxyphenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693333
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 30693711
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(methylcarbamoyl)acetamide
CID 30694252
N-(2-methoxyphenyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433592
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7243703
N-(4-bromophenyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798453
2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-ethoxyphenyl)acetamide
CID 3236282
N-[2-(4-chlorophenyl)ethyl]-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55377627

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 30693387) is N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4Br)cnc32)c1.
What is the InChIKey of N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is GRTIQBAZOJOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-13-7-14(2)9-15(8-13)27-20-16(10-24-27)21(29)26(12-23-20)11-19(28)25-18-6-4-3-5-17(18)22/h3-10,12H,11H2,1-2H3,(H,25,28).
What are the key properties of N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 452.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 30693387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).