3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde

C13H9BrN4O2 — CID 52883221

IUPAC3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCn1nc(Br)c2c(Oc3cccc(C=O)c3)ncnc21
InChIInChI=1S/C13H9BrN4O2/c1-18-12-10(11(14)17-18)13(16-7-15-12)20-9-4-2-3-8(5-9)6-19/h2-7H,1H3
InChIKeyQYJCPFPSTYPECI-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.73
Rot. Bonds3

About 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde

3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde (PubChem CID 52883221) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde
PubChem CID52883221
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCn1nc(Br)c2c(Oc3cccc(C=O)c3)ncnc21
InChIInChI=1S/C13H9BrN4O2/c1-18-12-10(11(14)17-18)13(16-7-15-12)20-9-4-2-3-8(5-9)6-19/h2-7H,1H3
InChIKeyQYJCPFPSTYPECI-UHFFFAOYSA-N
XLogP2.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
CID 17523573
Tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
CID 127266204
3-Bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine
CID 133376766
2-Bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
CID 133384833
3-Bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methylpyrazolo[5,4-d]pyrimidine
CID 133513228
3-Bromo-4-(3-fluoro-4-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine
CID 133530203
3-(1-Tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid
CID 154769340
3-(2-Methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzaldehyde
CID 146581427
4-(6-Chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde
CID 177248033
1-[4-(1-Methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]propan-1-one
CID 17450198
Butyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
CID 17516896
1-[3-Methoxy-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]ethanone
CID 17516907

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde (CID 52883221) is 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde is Cn1nc(Br)c2c(Oc3cccc(C=O)c3)ncnc21.
What is the InChIKey of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is QYJCPFPSTYPECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c1-18-12-10(11(14)17-18)13(16-7-15-12)20-9-4-2-3-8(5-9)6-19/h2-7H,1H3.
What are the key properties of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde?
3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde has a molecular weight of 333.15 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 52883221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).