4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde

C15H14N4O3 — CID 2138501

IUPAC4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C15H14N4O3/c1-18-14-12(6-17-18)15(21)19(9-16-14)7-11-5-10(8-20)3-4-13(11)22-2/h3-6,8-9H,7H2,1-2H3
InChIKeyWVWAMYLXAWTJQY-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.00
Rot. Bonds4

About 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde

4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde (PubChem CID 2138501) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde
PubChem CID2138501
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C15H14N4O3/c1-18-14-12(6-17-18)15(21)19(9-16-14)7-11-5-10(8-20)3-4-13(11)22-2/h3-6,8-9H,7H2,1-2H3
InChIKeyWVWAMYLXAWTJQY-UHFFFAOYSA-N
XLogP1.00
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde (CID 2138501) is 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1Cn1cnc2c(cnn2C)c1=O.
What is the InChIKey of 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde?
The InChIKey is WVWAMYLXAWTJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-18-14-12(6-17-18)15(21)19(9-16-14)7-11-5-10(8-20)3-4-13(11)22-2/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde?
4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde has a molecular weight of 298.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzaldehyde is sourced from PubChem (CID 2138501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).