1-benzylindazol-5-amine;1-benzyl-5-nitroindazole

C28H24N6O2 — CID 70290415

IUPAC1-benzylindazol-5-amine;1-benzyl-5-nitroindazole
SMILESNc1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C14H11N3O2.C14H13N3/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11/h1-9H,10H2;1-9H,10,15H2
InChIKeyMXUBFGQYIZXEOV-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.66
Rot. Bonds5

About 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole

1-benzylindazol-5-amine;1-benzyl-5-nitroindazole (PubChem CID 70290415) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole.

Molecular Properties

Compound Name1-benzylindazol-5-amine;1-benzyl-5-nitroindazole
PubChem CID70290415
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name1-benzylindazol-5-amine;1-benzyl-5-nitroindazole
SMILESNc1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C14H11N3O2.C14H13N3/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11/h1-9H,10H2;1-9H,10,15H2
InChIKeyMXUBFGQYIZXEOV-UHFFFAOYSA-N
XLogP5.66
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.66
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'}

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Related Compounds

2-Methyl-5-nitro-2H-indazole
CID 97550
N-[1-(3-nitrobenzyl)-3-piperidyl]-N-(1H-5-indazolyl)amine
CID 21098512
N-(1-(4-nitrobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098530
2-benzyl-5-nitro-2H-indazole
CID 4653102
1-Methyl-5-nitro-1H-indazole
CID 280211
1-(Phenylmethyl)-1H-indazol-5-amine
CID 212069
5-Nitro-2-phenylindazole
CID 2866090
N,N-Dimethyl-2-(5-nitro-1H-indazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 215739
3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-nitro-1H-indole)
CID 44419626
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934918
2-(5-nitroindazol-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 46934924
2-(5-nitroindazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 46935055

Frequently Asked Questions

What is the IUPAC name of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole?
The IUPAC name of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole (CID 70290415) is 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole.
What is the SMILES notation for 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole?
The canonical SMILES for 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole is Nc1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole?
The InChIKey is MXUBFGQYIZXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.C14H13N3/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11/h1-9H,10H2;1-9H,10,15H2.
What are the key properties of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole?
1-benzylindazol-5-amine;1-benzyl-5-nitroindazole has a molecular weight of 476.54 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole is sourced from PubChem (CID 70290415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).