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

C17H21N5O3 — CID 21032607

IUPAC6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCC(C)(C)c1cc2nc(CCCOc3ccc([N+](=O)[O-])cc3)nn2[nH]1
InChIInChI=1S/C17H21N5O3/c1-17(2,3)14-11-16-18-15(20-21(16)19-14)5-4-10-25-13-8-6-12(7-9-13)22(23)24/h6-9,11,19H,4-5,10H2,1-3H3
InChIKeyMDTSTQZUEGEYHL-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.27
Rot. Bonds6

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

6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 21032607) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID21032607
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCC(C)(C)c1cc2nc(CCCOc3ccc([N+](=O)[O-])cc3)nn2[nH]1
InChIInChI=1S/C17H21N5O3/c1-17(2,3)14-11-16-18-15(20-21(16)19-14)5-4-10-25-13-8-6-12(7-9-13)22(23)24/h6-9,11,19H,4-5,10H2,1-3H3
InChIKeyMDTSTQZUEGEYHL-UHFFFAOYSA-N
XLogP3.27
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.27
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

1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
CID 135626013
2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete
CID 155250977
6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 59101961
2-[2-(4-nitrophenoxy)ethyl]phenol
CID 71616729
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
1-nitro-4-octadecoxybenzene
CID 4258205
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
CID 21192216
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 21032607) is 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is CC(C)(C)c1cc2nc(CCCOc3ccc([N+](=O)[O-])cc3)nn2[nH]1.
What is the InChIKey of 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is MDTSTQZUEGEYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)14-11-16-18-15(20-21(16)19-14)5-4-10-25-13-8-6-12(7-9-13)22(23)24/h6-9,11,19H,4-5,10H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 343.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 21032607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).