3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole

C13H19N5O — CID 120837596

IUPAC3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2cc(C3CCNC3)[nH]n2)n1
InChIInChI=1S/C13H19N5O/c1-13(2,3)12-15-11(19-18-12)10-6-9(16-17-10)8-4-5-14-7-8/h6,8,14H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyVRDRXEXJWIYIPH-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.83
Rot. Bonds2

About 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole

3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole (PubChem CID 120837596) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
PubChem CID120837596
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2cc(C3CCNC3)[nH]n2)n1
InChIInChI=1S/C13H19N5O/c1-13(2,3)12-15-11(19-18-12)10-6-9(16-17-10)8-4-5-14-7-8/h6,8,14H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyVRDRXEXJWIYIPH-UHFFFAOYSA-N
XLogP1.83
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide;hydrochloride
CID 120834554
5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-3-thiophen-2-yl-1,2,4-oxadiazole;hydrochloride
CID 120835622
3-(2-methoxyphenyl)-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835553
3-[(2-chlorophenyl)methyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120834346
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835674
3-[(3-methoxyphenyl)methoxymethyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120838978
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120839400
3-(3-phenylphenyl)-5-pyrrolidin-3-yl-1H-pyrazole
CID 130454690
5-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 42585031
5-(5-cyclopropyl-1H-pyrazol-3-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97446214
5-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 42585033
5-pyridin-2-yl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727844

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole (CID 120837596) is 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole is CC(C)(C)c1noc(-c2cc(C3CCNC3)[nH]n2)n1.
What is the InChIKey of 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is VRDRXEXJWIYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-13(2,3)12-15-11(19-18-12)10-6-9(16-17-10)8-4-5-14-7-8/h6,8,14H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 261.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120837596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).