3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde

C25H19N5O2 — CID 89189052

IUPAC3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde
SMILESNc1n[nH]c2cc(Nc3cccc(C=O)c3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C25H19N5O2/c26-25-23-21(29-30-25)14-22(27-18-6-4-5-16(13-18)15-31)28-24(23)17-9-11-20(12-10-17)32-19-7-2-1-3-8-19/h1-15H,(H,27,28)(H3,26,29,30)
InChIKeyJPOQASDINHFGSU-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.56
Rot. Bonds6

About 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde

3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde (PubChem CID 89189052) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde
PubChem CID89189052
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde
SMILESNc1n[nH]c2cc(Nc3cccc(C=O)c3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C25H19N5O2/c26-25-23-21(29-30-25)14-22(27-18-6-4-5-16(13-18)15-31)28-24(23)17-9-11-20(12-10-17)32-19-7-2-1-3-8-19/h1-15H,(H,27,28)(H3,26,29,30)
InChIKeyJPOQASDINHFGSU-UHFFFAOYSA-N
XLogP5.56
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.56
H-Bond Donors ≤ 53
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 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde?
The IUPAC name of 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde (CID 89189052) is 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde is Nc1n[nH]c2cc(Nc3cccc(C=O)c3)nc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde?
The InChIKey is JPOQASDINHFGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c26-25-23-21(29-30-25)14-22(27-18-6-4-5-16(13-18)15-31)28-24(23)17-9-11-20(12-10-17)32-19-7-2-1-3-8-19/h1-15H,(H,27,28)(H3,26,29,30).
What are the key properties of 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde?
3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde has a molecular weight of 421.46 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]benzaldehyde is sourced from PubChem (CID 89189052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).