5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole

C14H20N4O3 — CID 71971726

IUPAC5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole
SMILESCc1nn(C(C)c2ncc(C(C)(C)C)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-8-12(18(19)20)9(2)17(16-8)10(3)13-15-7-11(21-13)14(4,5)6/h7,10H,1-6H3
InChIKeyJRZPXDPPBIYOLU-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.30
Rot. Bonds3

About 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole

5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole (PubChem CID 71971726) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole
PubChem CID71971726
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole
SMILESCc1nn(C(C)c2ncc(C(C)(C)C)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-8-12(18(19)20)9(2)17(16-8)10(3)13-15-7-11(21-13)14(4,5)6/h7,10H,1-6H3
InChIKeyJRZPXDPPBIYOLU-UHFFFAOYSA-N
XLogP3.30
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-tert-butyl-3-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-one
CID 71851327
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
5-tert-butyl-2-propan-2-yl-1,3-oxazole
CID 23571128
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 3907096
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
5-tert-butyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 46575388
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole (CID 71971726) is 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole is Cc1nn(C(C)c2ncc(C(C)(C)C)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole?
The InChIKey is JRZPXDPPBIYOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8-12(18(19)20)9(2)17(16-8)10(3)13-15-7-11(21-13)14(4,5)6/h7,10H,1-6H3.
What are the key properties of 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole?
5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole has a molecular weight of 292.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3-oxazole is sourced from PubChem (CID 71971726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).