1-benzyl-5-nitroindazole;5-nitro-1H-indazole

C21H16N6O4 — CID 158674286

IUPAC1-benzyl-5-nitroindazole;5-nitro-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C14H11N3O2.C7H5N3O2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-9H,10H2;1-4H,(H,8,9)
InChIKeyIEIBGCPOFPYGLT-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.46
Rot. Bonds4

About 1-benzyl-5-nitroindazole;5-nitro-1H-indazole

1-benzyl-5-nitroindazole;5-nitro-1H-indazole (PubChem CID 158674286) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-benzyl-5-nitroindazole;5-nitro-1H-indazole.

Molecular Properties

Compound Name1-benzyl-5-nitroindazole;5-nitro-1H-indazole
PubChem CID158674286
Molecular FormulaC21H16N6O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name1-benzyl-5-nitroindazole;5-nitro-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C14H11N3O2.C7H5N3O2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-9H,10H2;1-4H,(H,8,9)
InChIKeyIEIBGCPOFPYGLT-UHFFFAOYSA-N
XLogP4.46
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-1H-indazol-5-amine
CID 9900683
N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine
CID 17838205
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
5-(4-benzyl-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 25165085
5-(4-phenethyl-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 51346827
5-(4-(3-phenylpropyl)-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 53320263
5-(4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl)-1H-indazole
CID 53323614
N-(2-nitrophenyl)-3-pyridin-4-yl-1H-indazol-5-amine
CID 166551404
2-benzyl-5-nitro-2H-indazole
CID 4653102
5-nitro-6-(pyrrolidin-1-yl)-3-styryl-1H-indazole
CID 16730500
3-(1-methylpyrazol-4-yl)-N-phenyl-1H-indazol-5-amine
CID 164623170

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitroindazole;5-nitro-1H-indazole?
The IUPAC name of 1-benzyl-5-nitroindazole;5-nitro-1H-indazole (CID 158674286) is 1-benzyl-5-nitroindazole;5-nitro-1H-indazole.
What is the SMILES notation for 1-benzyl-5-nitroindazole;5-nitro-1H-indazole?
The canonical SMILES for 1-benzyl-5-nitroindazole;5-nitro-1H-indazole is O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-nitroindazole;5-nitro-1H-indazole?
The InChIKey is IEIBGCPOFPYGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.C7H5N3O2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-9H,10H2;1-4H,(H,8,9).
What are the key properties of 1-benzyl-5-nitroindazole;5-nitro-1H-indazole?
1-benzyl-5-nitroindazole;5-nitro-1H-indazole has a molecular weight of 416.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitroindazole;5-nitro-1H-indazole is sourced from PubChem (CID 158674286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).