ISDA: 9ZU3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C4C

IUPAC Name: 5-[4-(2-aminoethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(Nc2ccccc2)cn[nH]1

InChI: InChI=1S/C10H9N3O/c14-10-6-9(7-11-13-10)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)

InChI Key: ZLQPUAUBNYXPLU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 Cl N4 O

Molecular weight: 278.737

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-[4-(2-aminoethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
OpenEye OEToolkits	3.1.0.0	5-[[4-(2-azanylethyl)phenyl]amino]-4-chloranyl-2-methyl-pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1N=CC(Nc2ccc(CCN)cc2)=C(Cl)C1=O
InChI	InChI	1.06	InChI=1S/C13H15ClN4O/c1-18-13(19)12(14)11(8-16-18)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3
InChIKey	InChI	1.06	UOQAFGWMKNIVAR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc(CCN)cc2
SMILES	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc(CCN)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN)Cl

Chemical Database Mapping