N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile

C40H35N13O4 — CID 172941448

IUPACN'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
SMILESCc1ccc(-c2cnc(N)o2)cc1.Cc1ccc(-c2cnc(Nc3ccc(/C(N)=N/O)nn3)o2)cc1.Cc1ccc(-c2cnc(Nc3ccc(C#N)nn3)o2)cc1
InChIInChI=1S/C15H14N6O2.C15H11N5O.C10H10N2O/c1-9-2-4-10(5-3-9)12-8-17-15(23-12)18-13-7-6-11(19-20-13)14(16)21-22;1-10-2-4-11(5-3-10)13-9-17-15(21-13)18-14-7-6-12(8-16)19-20-14;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-8,22H,1H3,(H2,16,21)(H,17,18,20);2-7,9H,1H3,(H,17,18,20);2-6H,1H3,(H2,11,12)
InChIKeyCTNLYPMSTRZWMW-UHFFFAOYSA-N
MW761.81 g/mol
LogP7.57
Rot. Bonds8

About N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile

N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile (PubChem CID 172941448) has the molecular formula C40H35N13O4 and a molecular weight of 761.81 g/mol. Its IUPAC name is N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound NameN'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
PubChem CID172941448
Molecular FormulaC40H35N13O4
Molecular Weight761.81 g/mol
Exact Mass761.29
IUPAC NameN'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
SMILESCc1ccc(-c2cnc(N)o2)cc1.Cc1ccc(-c2cnc(Nc3ccc(/C(N)=N/O)nn3)o2)cc1.Cc1ccc(-c2cnc(Nc3ccc(C#N)nn3)o2)cc1
InChIInChI=1S/C15H14N6O2.C15H11N5O.C10H10N2O/c1-9-2-4-10(5-3-9)12-8-17-15(23-12)18-13-7-6-11(19-20-13)14(16)21-22;1-10-2-4-11(5-3-10)13-9-17-15(21-13)18-14-7-6-12(8-16)19-20-14;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-8,22H,1H3,(H2,16,21)(H,17,18,20);2-7,9H,1H3,(H,17,18,20);2-6H,1H3,(H2,11,12)
InChIKeyCTNLYPMSTRZWMW-UHFFFAOYSA-N
XLogP7.57
TPSA262.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile with MolForge

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Related Compounds

N'-hydroxy-6-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide
CID 155585177
6-[[5-[4-(Trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
CID 155585214
6-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]-N'-hydroxypyridazine-3-carboximidamide
CID 155585223
N-hydroxy-6-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboxamide
CID 155585446
N-phenylmethoxy-6-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboxamide
CID 155585500
6-[[5-(4-Fluorophenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
CID 155585577
N'-hydroxy-6-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide
CID 156043758
6-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]-N'-hydroxypyridazine-3-carboximidamide
CID 167630824
2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile
CID 167631503
6-chloropyridazine-3-carbonitrile;N'-hydroxy-6-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-amine;6-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
CID 172921121
1-[6-[[5-[4-(Trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridazin-3-yl]ethanone
CID 167663837
3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-oxazol-5-yl]benzonitrile
CID 137049809

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile?
The IUPAC name of N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile (CID 172941448) is N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile.
What is the SMILES notation for N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile?
The canonical SMILES for N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile is Cc1ccc(-c2cnc(N)o2)cc1.Cc1ccc(-c2cnc(Nc3ccc(/C(N)=N/O)nn3)o2)cc1.Cc1ccc(-c2cnc(Nc3ccc(C#N)nn3)o2)cc1.
What is the InChIKey of N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile?
The InChIKey is CTNLYPMSTRZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2.C15H11N5O.C10H10N2O/c1-9-2-4-10(5-3-9)12-8-17-15(23-12)18-13-7-6-11(19-20-13)14(16)21-22;1-10-2-4-11(5-3-10)13-9-17-15(21-13)18-14-7-6-12(8-16)19-20-14;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-8,22H,1H3,(H2,16,21)(H,17,18,20);2-7,9H,1H3,(H,17,18,20);2-6H,1H3,(H2,11,12).
What are the key properties of N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile?
N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile has a molecular weight of 761.81 g/mol, XLogP of 7.57, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;6-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 172941448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).