1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C13H18N6O3 — CID 120863792

IUPAC1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1nn(CCc2nc(C3(N)CCC3)no2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-8-11(19(20)21)9(2)18(16-8)7-4-10-15-12(17-22-10)13(14)5-3-6-13/h3-7,14H2,1-2H3
InChIKeyATEAHDFFYHVQNS-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.37
Rot. Bonds5

About 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120863792) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120863792
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1nn(CCc2nc(C3(N)CCC3)no2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-8-11(19(20)21)9(2)18(16-8)7-4-10-15-12(17-22-10)13(14)5-3-6-13/h3-7,14H2,1-2H3
InChIKeyATEAHDFFYHVQNS-UHFFFAOYSA-N
XLogP1.37
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856305
1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855018
1-[5-(3,5-dimethyl-1-propylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863974
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2,5-dione;hydrochloride
CID 120851273
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859920
4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-methyl-1,3-thiazole
CID 75437926
1-[5-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852375
5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18201628
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
1-[5-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858666
1-(5-pentyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
CID 61353102

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120863792) is 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is Cc1nn(CCc2nc(C3(N)CCC3)no2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is ATEAHDFFYHVQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-8-11(19(20)21)9(2)18(16-8)7-4-10-15-12(17-22-10)13(14)5-3-6-13/h3-7,14H2,1-2H3.
What are the key properties of 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 306.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120863792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).