1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole

C57H52BrFN12O6 — CID 158420467

IUPAC1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole
SMILESBrCc1ccccc1.Nc1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2nn(Cc3ccccc3)cc2c1.[2H]CF.[H][H]
InChIInChI=1S/2C14H11N3O2.C14H13N3.C7H7Br.C7H5N3O2.CH3F.H2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;18-17(19)13-6-7-14-12(8-13)10-16(15-14)9-11-4-2-1-3-5-11;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-2;/h1-9H,10H2;1-8,10H,9H2;1-9H,10,15H2;1-5H,6H2;1-4H,(H,8,9);1H3;1H/i;;;;;1D;
InChIKeyHAKUKUXIPPNQAC-OGKIIUBNSA-N
MW1101.03 g/mol
LogP13.54
Rot. Bonds10

About 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole

1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole (PubChem CID 158420467) has the molecular formula C57H52BrFN12O6 and a molecular weight of 1101.03 g/mol. Its IUPAC name is 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole.

Molecular Properties

Compound Name1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole
PubChem CID158420467
Molecular FormulaC57H52BrFN12O6
Molecular Weight1101.03 g/mol
Exact Mass1099.34
IUPAC Name1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole
SMILESBrCc1ccccc1.Nc1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2nn(Cc3ccccc3)cc2c1.[2H]CF.[H][H]
InChIInChI=1S/2C14H11N3O2.C14H13N3.C7H7Br.C7H5N3O2.CH3F.H2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;18-17(19)13-6-7-14-12(8-13)10-16(15-14)9-11-4-2-1-3-5-11;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-2;/h1-9H,10H2;1-8,10H,9H2;1-9H,10,15H2;1-5H,6H2;1-4H,(H,8,9);1H3;1H/i;;;;;1D;
InChIKeyHAKUKUXIPPNQAC-OGKIIUBNSA-N
XLogP13.54
TPSA237.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.03
LogP ≤ 513.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-Cyclohexyl-1-oxidoindazol-1-ium
CID 168333996
1-Benzylindazol-5-amine;1-benzyl-5-nitroindazole
CID 70290415
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
3-bromo-6-fluoro-1-methyl-5-nitroindazole;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]acetamide;5-fluoro-2-methyl-4-nitroaniline;N-(5-fluoro-2-methyl-4-nitrophenyl)acetamide;N-(5-fluoro-2-methylphenyl)acetamide;6-fluoro-5-nitro-1H-indazole
CID 157217505
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
3-fluoro-1-methylindazol-5-amine;3-fluoro-1-methyl-5-nitroindazole;3-fluoro-5-nitro-2H-indazole;5-nitro-1H-indazole
CID 157619127
1-methylindazol-6-amine;1-methyl-6-nitroindazole;molecular hydrogen;6-nitro-1H-indazole
CID 157866664
acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)
CID 158029936
1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 158114629
bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
CID 158121214
6-chloro-1-methylindazol-5-amine;6-chloro-2-methylindazol-5-amine;5-chloro-2-methyl-4-nitroaniline;6-chloro-1-methyl-5-nitroindazole;6-chloro-2-methyl-5-nitroindazole;6-chloro-5-nitro-1H-indazole
CID 158206042
1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;methane;molecular hydrogen;5-nitro-1H-indazole
CID 158206146

Frequently Asked Questions

What is the IUPAC name of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole?
The IUPAC name of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole (CID 158420467) is 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole.
What is the SMILES notation for 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole?
The canonical SMILES for 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole is BrCc1ccccc1.Nc1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2Cc2ccccc2)c1.O=[N+]([O-])c1ccc2nn(Cc3ccccc3)cc2c1.[2H]CF.[H][H].
What is the InChIKey of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole?
The InChIKey is HAKUKUXIPPNQAC-OGKIIUBNSA-N. The full InChI is InChI=1S/2C14H11N3O2.C14H13N3.C7H7Br.C7H5N3O2.CH3F.H2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11;18-17(19)13-6-7-14-12(8-13)10-16(15-14)9-11-4-2-1-3-5-11;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-2;/h1-9H,10H2;1-8,10H,9H2;1-9H,10,15H2;1-5H,6H2;1-4H,(H,8,9);1H3;1H/i;;;;;1D;.
What are the key properties of 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole?
1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole has a molecular weight of 1101.03 g/mol, XLogP of 13.54, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;deuterio(fluoro)methane;molecular hydrogen;5-nitro-1H-indazole is sourced from PubChem (CID 158420467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).