4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one

C13H10N4O — CID 71284696

IUPAC4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(c2ccnnc2)C=c2ccccc2=N1
InChIInChI=1S/C13H10N4O/c18-13-9-17(11-5-6-14-15-7-11)8-10-3-1-2-4-12(10)16-13/h1-8H,9H2
InChIKeyJTZIQSMIMPVQAL-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.12
Rot. Bonds1

About 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one

4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 71284696) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one
PubChem CID71284696
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(c2ccnnc2)C=c2ccccc2=N1
InChIInChI=1S/C13H10N4O/c18-13-9-17(11-5-6-14-15-7-11)8-10-3-1-2-4-12(10)16-13/h1-8H,9H2
InChIKeyJTZIQSMIMPVQAL-UHFFFAOYSA-N
XLogP-0.12
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one (CID 71284696) is 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one is O=C1CN(c2ccnnc2)C=c2ccccc2=N1.
What is the InChIKey of 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is JTZIQSMIMPVQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c18-13-9-17(11-5-6-14-15-7-11)8-10-3-1-2-4-12(10)16-13/h1-8H,9H2.
What are the key properties of 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one?
4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 238.25 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 71284696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).