4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde

C25H16N4O2 — CID 164530435

IUPAC4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nc(-c3ccc(C=O)cc3)c3cnn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C25H16N4O2/c30-15-17-6-10-19(11-7-17)23-22-14-26-29(21-4-2-1-3-5-21)25(22)28-24(27-23)20-12-8-18(16-31)9-13-20/h1-16H
InChIKeyIASAGJASZUGVIP-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.77
Rot. Bonds5

About 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde

4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde (PubChem CID 164530435) has the molecular formula C25H16N4O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde
PubChem CID164530435
Molecular FormulaC25H16N4O2
Molecular Weight404.43 g/mol
Exact Mass404.13
IUPAC Name4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nc(-c3ccc(C=O)cc3)c3cnn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C25H16N4O2/c30-15-17-6-10-19(11-7-17)23-22-14-26-29(21-4-2-1-3-5-21)25(22)28-24(27-23)20-12-8-18(16-31)9-13-20/h1-16H
InChIKeyIASAGJASZUGVIP-UHFFFAOYSA-N
XLogP4.77
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde?
The IUPAC name of 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde (CID 164530435) is 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde?
The canonical SMILES for 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde is O=Cc1ccc(-c2nc(-c3ccc(C=O)cc3)c3cnn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde?
The InChIKey is IASAGJASZUGVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2/c30-15-17-6-10-19(11-7-17)23-22-14-26-29(21-4-2-1-3-5-21)25(22)28-24(27-23)20-12-8-18(16-31)9-13-20/h1-16H.
What are the key properties of 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde?
4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde has a molecular weight of 404.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-formylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]benzaldehyde is sourced from PubChem (CID 164530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).