bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole

C35H39N9O6 — CID 158121214

IUPACbis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CC2CCCCC2)c1.O=[N+]([O-])c1ccc2c(cnn2CC2CCCCC2)c1
InChIInChI=1S/2C14H17N3O2.C7H5N3O2/c2*18-17(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/h2*6-9,11H,1-5,10H2;1-4H,(H,8,9)
InChIKeyFRPXAGXMXVYNHJ-UHFFFAOYSA-N
MW681.75 g/mol
LogP8.52
Rot. Bonds7

About bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole

bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole (PubChem CID 158121214) has the molecular formula C35H39N9O6 and a molecular weight of 681.75 g/mol. Its IUPAC name is bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole.

Molecular Properties

Compound Namebis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
PubChem CID158121214
Molecular FormulaC35H39N9O6
Molecular Weight681.75 g/mol
Exact Mass681.30
IUPAC Namebis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CC2CCCCC2)c1.O=[N+]([O-])c1ccc2c(cnn2CC2CCCCC2)c1
InChIInChI=1S/2C14H17N3O2.C7H5N3O2/c2*18-17(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/h2*6-9,11H,1-5,10H2;1-4H,(H,8,9)
InChIKeyFRPXAGXMXVYNHJ-UHFFFAOYSA-N
XLogP8.52
TPSA193.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-nitro-1H-indole)
CID 44419626
5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
CID 158978603
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
CID 160722902
2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole
CID 161141028
N-(2-nitrobenzyl)-1H-indazol-5-amine
CID 2846647
CID 139048397
CID 139048397
2-Cyclohexyl-1-oxidoindazol-1-ium
CID 168333996
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 158377507
5-Nitro-2-[4-(trifluoromethyl)phenyl]indazole;2-[4-(trifluoromethyl)phenyl]indazol-5-amine
CID 161087542
N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]-1H-indazol-5-amine
CID 21098513
N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
CID 21098514

Frequently Asked Questions

What is the IUPAC name of bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole?
The IUPAC name of bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole (CID 158121214) is bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole.
What is the SMILES notation for bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole?
The canonical SMILES for bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole is O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CC2CCCCC2)c1.O=[N+]([O-])c1ccc2c(cnn2CC2CCCCC2)c1.
What is the InChIKey of bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole?
The InChIKey is FRPXAGXMXVYNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17N3O2.C7H5N3O2/c2*18-17(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/h2*6-9,11H,1-5,10H2;1-4H,(H,8,9).
What are the key properties of bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole?
bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole has a molecular weight of 681.75 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole is sourced from PubChem (CID 158121214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).