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

C14H13BrN4O2 — CID 17408906

IUPAC5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1Br
InChIInChI=1S/C14H13BrN4O2/c1-18-13-10(6-17-18)14(20)19(8-16-13)7-9-3-4-12(21-2)11(15)5-9/h3-6,8H,7H2,1-2H3
InChIKeyVYBPSPJSDHNBBF-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.95
Rot. Bonds3

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

5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 17408906) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID17408906
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1Br
InChIInChI=1S/C14H13BrN4O2/c1-18-13-10(6-17-18)14(20)19(8-16-13)7-9-3-4-12(21-2)11(15)5-9/h3-6,8H,7H2,1-2H3
InChIKeyVYBPSPJSDHNBBF-UHFFFAOYSA-N
XLogP1.95
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
5-[(5-acetyl-2-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 2445448
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559456
1-methyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 51107868
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
1-methyl-5-[(3-phenylmethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 47085998
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38400635
5-[(2,5-difluorophenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 163355192
5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 136542470
N-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46410572
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559629
(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 16591935

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 17408906) is 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VYBPSPJSDHNBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-18-13-10(6-17-18)14(20)19(8-16-13)7-9-3-4-12(21-2)11(15)5-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 349.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 17408906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).