[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide

C17H19N6O2- — CID 139212920

IUPAC[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide
SMILESCNC(=O)c1ccc(-n2nc(N=[N-])c3c2CC(C)(C)CC3=O)c(N)c1
InChIInChI=1S/C17H19N6O2/c1-17(2)7-12-14(13(24)8-17)15(21-19)22-23(12)11-5-4-9(6-10(11)18)16(25)20-3/h4-6H,7-8,18H2,1-3H3,(H,20,25)/q-1
InChIKeyWODFWCLJYSUKFE-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.62
Rot. Bonds3

About [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide

[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide (PubChem CID 139212920) has the molecular formula C17H19N6O2- and a molecular weight of 339.38 g/mol. Its IUPAC name is [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide.

Molecular Properties

Compound Name[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide
PubChem CID139212920
Molecular FormulaC17H19N6O2-
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide
SMILESCNC(=O)c1ccc(-n2nc(N=[N-])c3c2CC(C)(C)CC3=O)c(N)c1
InChIInChI=1S/C17H19N6O2/c1-17(2)7-12-14(13(24)8-17)15(21-19)22-23(12)11-5-4-9(6-10(11)18)16(25)20-3/h4-6H,7-8,18H2,1-3H3,(H,20,25)/q-1
InChIKeyWODFWCLJYSUKFE-UHFFFAOYSA-N
XLogP2.62
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide
CID 139212995
3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 139254148
3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 139254168
3-amino-N-methyl-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzamide
CID 102742783
3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
CID 78985131
3-amino-N-methyl-4-pyrazol-1-ylbenzamide
CID 82999431
1-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 715222
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66953026
1-[2-amino-4-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 82999798
4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 139254087
4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide
CID 139254101
1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 607612

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide?
The IUPAC name of [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide (CID 139212920) is [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide.
What is the SMILES notation for [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide?
The canonical SMILES for [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide is CNC(=O)c1ccc(-n2nc(N=[N-])c3c2CC(C)(C)CC3=O)c(N)c1.
What is the InChIKey of [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide?
The InChIKey is WODFWCLJYSUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N6O2/c1-17(2)7-12-14(13(24)8-17)15(21-19)22-23(12)11-5-4-9(6-10(11)18)16(25)20-3/h4-6H,7-8,18H2,1-3H3,(H,20,25)/q-1.
What are the key properties of [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide?
[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide has a molecular weight of 339.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide is sourced from PubChem (CID 139212920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).