5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C21H19BrN4O2 — CID 55397227

IUPAC5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Br)cc1Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C21H19BrN4O2/c1-13-6-14(2)8-17(7-13)26-20-18(10-24-26)21(27)25(12-23-20)11-15-9-16(22)4-5-19(15)28-3/h4-10,12H,11H2,1-3H3
InChIKeyMMVBRGZHPNTHHS-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.02
Rot. Bonds4

About 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 55397227) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID55397227
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Br)cc1Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C21H19BrN4O2/c1-13-6-14(2)8-17(7-13)26-20-18(10-24-26)21(27)25(12-23-20)11-15-9-16(22)4-5-19(15)28-3/h4-10,12H,11H2,1-3H3
InChIKeyMMVBRGZHPNTHHS-UHFFFAOYSA-N
XLogP4.02
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 24604170
N-(5-chloro-2-methoxyphenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693333
methyl 5-[[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]furan-2-carboxylate
CID 78812861
1-(4-bromophenyl)-5-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53331496
5-(cyclohexylmethyl)-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112772732
5-[(4-bromophenyl)methyl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243915
3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46691610
5-[(2,4-dimethylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2047328
5-[(5-acetyl-2-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 2445448
N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693387
1-(4-methylphenyl)-5-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160449
5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17408906

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 55397227) is 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Br)cc1Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O.
What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MMVBRGZHPNTHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-13-6-14(2)8-17(7-13)26-20-18(10-24-26)21(27)25(12-23-20)11-15-9-16(22)4-5-19(15)28-3/h4-10,12H,11H2,1-3H3.
What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 439.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 55397227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).