3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole

C12H14N4O — CID 138030313

IUPAC3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
SMILESC=C1CC(C)(c2noc(-c3cc(C)[nH]n3)n2)C1
InChIInChI=1S/C12H14N4O/c1-7-5-12(3,6-7)11-13-10(17-16-11)9-4-8(2)14-15-9/h4H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyJIOKIPKSJJRYIR-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.38
Rot. Bonds2

About 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole

3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole (PubChem CID 138030313) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
PubChem CID138030313
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
SMILESC=C1CC(C)(c2noc(-c3cc(C)[nH]n3)n2)C1
InChIInChI=1S/C12H14N4O/c1-7-5-12(3,6-7)11-13-10(17-16-11)9-4-8(2)14-15-9/h4H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyJIOKIPKSJJRYIR-UHFFFAOYSA-N
XLogP2.38
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole (CID 138030313) is 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole is C=C1CC(C)(c2noc(-c3cc(C)[nH]n3)n2)C1.
What is the InChIKey of 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is JIOKIPKSJJRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-7-5-12(3,6-7)11-13-10(17-16-11)9-4-8(2)14-15-9/h4H,1,5-6H2,2-3H3,(H,14,15).
What are the key properties of 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 230.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3-methylidenecyclobutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 138030313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).