N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine

C21H17N5O2 — CID 66891539

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine
SMILESCc1nn(-c2ccccc2)c2nccc(NN=Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H17N5O2/c1-14-20-17(24-23-12-15-7-8-18-19(11-15)28-13-27-18)9-10-22-21(20)26(25-14)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,24)
InChIKeyXZTKZHKQWIYNHS-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.90
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine

N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine (PubChem CID 66891539) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine
PubChem CID66891539
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine
SMILESCc1nn(-c2ccccc2)c2nccc(NN=Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H17N5O2/c1-14-20-17(24-23-12-15-7-8-18-19(11-15)28-13-27-18)9-10-22-21(20)26(25-14)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,24)
InChIKeyXZTKZHKQWIYNHS-UHFFFAOYSA-N
XLogP3.90
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine (CID 66891539) is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine is Cc1nn(-c2ccccc2)c2nccc(NN=Cc3ccc4c(c3)OCO4)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is XZTKZHKQWIYNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-14-20-17(24-23-12-15-7-8-18-19(11-15)28-13-27-18)9-10-22-21(20)26(25-14)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine?
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 371.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 66891539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).