N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide

C24H25N5O3 — CID 44819708

IUPACN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESCC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C24H25N5O3/c1-24(2,3)16-8-10-17(11-9-16)28-21-6-4-5-19(18(21)14-25-28)26-23(30)15-7-12-22-20(13-15)27-32-29(22)31/h7-14,19H,4-6H2,1-3H3,(H,26,30)
InChIKeyNCGKZLDBMHCUQN-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.75
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide

N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide (PubChem CID 44819708) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
PubChem CID44819708
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESCC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C24H25N5O3/c1-24(2,3)16-8-10-17(11-9-16)28-21-6-4-5-19(18(21)14-25-28)26-23(30)15-7-12-22-20(13-15)27-32-29(22)31/h7-14,19H,4-6H2,1-3H3,(H,26,30)
InChIKeyNCGKZLDBMHCUQN-UHFFFAOYSA-N
XLogP3.75
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide 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 N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide (CID 44819708) is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide is CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The InChIKey is NCGKZLDBMHCUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-24(2,3)16-8-10-17(11-9-16)28-21-6-4-5-19(18(21)14-25-28)26-23(30)15-7-12-22-20(13-15)27-32-29(22)31/h7-14,19H,4-6H2,1-3H3,(H,26,30).
What are the key properties of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide is sourced from PubChem (CID 44819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).