2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile

C24H24F2N8O — CID 158865341

IUPAC2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile
SMILESCc1nn(-c2ccc(C#N)c(N)c2N)c2c1C(=O)CC(C)(C)C2.N#Cc1ccc(NN)c(F)c1F
InChIInChI=1S/C17H19N5O.C7H5F2N3/c1-9-14-12(6-17(2,3)7-13(14)23)22(21-9)11-5-4-10(8-18)15(19)16(11)20;8-6-4(3-10)1-2-5(12-11)7(6)9/h4-5H,6-7,19-20H2,1-3H3;1-2,12H,11H2
InChIKeyJBDVGRDDYDCFFR-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.49
Rot. Bonds2

About 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile

2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile (PubChem CID 158865341) has the molecular formula C24H24F2N8O and a molecular weight of 478.51 g/mol. Its IUPAC name is 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile.

Molecular Properties

Compound Name2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile
PubChem CID158865341
Molecular FormulaC24H24F2N8O
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile
SMILESCc1nn(-c2ccc(C#N)c(N)c2N)c2c1C(=O)CC(C)(C)C2.N#Cc1ccc(NN)c(F)c1F
InChIInChI=1S/C17H19N5O.C7H5F2N3/c1-9-14-12(6-17(2,3)7-13(14)23)22(21-9)11-5-4-10(8-18)15(19)16(11)20;8-6-4(3-10)1-2-5(12-11)7(6)9/h4-5H,6-7,19-20H2,1-3H3;1-2,12H,11H2
InChIKeyJBDVGRDDYDCFFR-UHFFFAOYSA-N
XLogP3.49
TPSA172.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile?
The IUPAC name of 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile (CID 158865341) is 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile.
What is the SMILES notation for 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile?
The canonical SMILES for 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile is Cc1nn(-c2ccc(C#N)c(N)c2N)c2c1C(=O)CC(C)(C)C2.N#Cc1ccc(NN)c(F)c1F.
What is the InChIKey of 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile?
The InChIKey is JBDVGRDDYDCFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.C7H5F2N3/c1-9-14-12(6-17(2,3)7-13(14)23)22(21-9)11-5-4-10(8-18)15(19)16(11)20;8-6-4(3-10)1-2-5(12-11)7(6)9/h4-5H,6-7,19-20H2,1-3H3;1-2,12H,11H2.
What are the key properties of 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile?
2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile has a molecular weight of 478.51 g/mol, XLogP of 3.49, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile is sourced from PubChem (CID 158865341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).