6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C20H27N5O3 — CID 59101961

IUPAC6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C20H27N5O3/c1-5-6-7-8-16(28-15-11-9-14(10-12-15)25(26)27)19-22-21-18-13-17(20(2,3)4)23-24(18)19/h9-13,16,23H,5-8H2,1-4H3
InChIKeyQHNQMAOKMHLHFL-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.96
Rot. Bonds8

About 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 59101961) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID59101961
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C20H27N5O3/c1-5-6-7-8-16(28-15-11-9-14(10-12-15)25(26)27)19-22-21-18-13-17(20(2,3)4)23-24(18)19/h9-13,16,23H,5-8H2,1-4H3
InChIKeyQHNQMAOKMHLHFL-UHFFFAOYSA-N
XLogP4.96
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59101934
6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 21032607
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
1-nitro-4-octadecoxybenzene
CID 4258205
1-[1-(4-nitrophenoxy)butyl]pyridin-2-one
CID 139658505
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 59101961) is 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2cc(C(C)(C)C)[nH]n12.
What is the InChIKey of 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is QHNQMAOKMHLHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-6-7-8-16(28-15-11-9-14(10-12-15)25(26)27)19-22-21-18-13-17(20(2,3)4)23-24(18)19/h9-13,16,23H,5-8H2,1-4H3.
What are the key properties of 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 385.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 59101961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).