5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one

C20H15N5O3 — CID 73353735

IUPAC5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(Cc3ccccc3)c2ncn1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O3/c26-20-16-10-23-24(11-14-4-2-1-3-5-14)19(16)21-12-25(20)22-9-15-6-7-17-18(8-15)28-13-27-17/h1-10,12H,11,13H2/b22-9+
InChIKeySKKANAHJSYTBTM-LSFURLLWSA-N
MW373.37 g/mol
LogP2.25
Rot. Bonds4

About 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one

5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 73353735) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID73353735
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(Cc3ccccc3)c2ncn1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O3/c26-20-16-10-23-24(11-14-4-2-1-3-5-14)19(16)21-12-25(20)22-9-15-6-7-17-18(8-15)28-13-27-17/h1-10,12H,11,13H2/b22-9+
InChIKeySKKANAHJSYTBTM-LSFURLLWSA-N
XLogP2.25
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one (CID 73353735) is 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(Cc3ccccc3)c2ncn1/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SKKANAHJSYTBTM-LSFURLLWSA-N. The full InChI is InChI=1S/C20H15N5O3/c26-20-16-10-23-24(11-14-4-2-1-3-5-14)19(16)21-12-25(20)22-9-15-6-7-17-18(8-15)28-13-27-17/h1-10,12H,11,13H2/b22-9+.
What are the key properties of 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one?
5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 373.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 73353735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).