1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole

C30H28N6O2 — CID 70283792

IUPAC1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole
SMILESCc1nn(Cc2ccccc2)c2ccc(N)cc12.Cc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H13N3O2.C15H15N3/c1-11-14-9-13(18(19)20)7-8-15(14)17(16-11)10-12-5-3-2-4-6-12;1-11-14-9-13(16)7-8-15(14)18(17-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3;2-9H,10,16H2,1H3
InChIKeyQRBOICRSKLIRGU-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.28
Rot. Bonds5

About 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole

1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole (PubChem CID 70283792) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole.

Molecular Properties

Compound Name1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole
PubChem CID70283792
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole
SMILESCc1nn(Cc2ccccc2)c2ccc(N)cc12.Cc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H13N3O2.C15H15N3/c1-11-14-9-13(18(19)20)7-8-15(14)17(16-11)10-12-5-3-2-4-6-12;1-11-14-9-13(16)7-8-15(14)18(17-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3;2-9H,10,16H2,1H3
InChIKeyQRBOICRSKLIRGU-UHFFFAOYSA-N
XLogP6.28
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole 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 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole?
The IUPAC name of 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole (CID 70283792) is 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole.
What is the SMILES notation for 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole?
The canonical SMILES for 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole is Cc1nn(Cc2ccccc2)c2ccc(N)cc12.Cc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole?
The InChIKey is QRBOICRSKLIRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2.C15H15N3/c1-11-14-9-13(18(19)20)7-8-15(14)17(16-11)10-12-5-3-2-4-6-12;1-11-14-9-13(16)7-8-15(14)18(17-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3;2-9H,10,16H2,1H3.
What are the key properties of 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole?
1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole has a molecular weight of 504.59 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole is sourced from PubChem (CID 70283792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).