3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

C22H32N6O2 — CID 137018429

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)(C)CC1CC(c2cc(=O)[nH]c3c(-c4nc(C(C)(C)C)no4)cnn23)CCN1
InChIInChI=1S/C22H32N6O2/c1-21(2,3)11-14-9-13(7-8-23-14)16-10-17(29)25-18-15(12-24-28(16)18)19-26-20(27-30-19)22(4,5)6/h10,12-14,23H,7-9,11H2,1-6H3,(H,25,29)
InChIKeyZFWGVMYIAMJNLB-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.64
Rot. Bonds3

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018429) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018429
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)(C)CC1CC(c2cc(=O)[nH]c3c(-c4nc(C(C)(C)C)no4)cnn23)CCN1
InChIInChI=1S/C22H32N6O2/c1-21(2,3)11-14-9-13(7-8-23-14)16-10-17(29)25-18-15(12-24-28(16)18)19-26-20(27-30-19)22(4,5)6/h10,12-14,23H,7-9,11H2,1-6H3,(H,25,29)
InChIKeyZFWGVMYIAMJNLB-UHFFFAOYSA-N
XLogP3.64
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018429) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is CC(C)(C)CC1CC(c2cc(=O)[nH]c3c(-c4nc(C(C)(C)C)no4)cnn23)CCN1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ZFWGVMYIAMJNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-21(2,3)11-14-9-13(7-8-23-14)16-10-17(29)25-18-15(12-24-28(16)18)19-26-20(27-30-19)22(4,5)6/h10,12-14,23H,7-9,11H2,1-6H3,(H,25,29).
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 412.54 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-7-[2-(2,2-dimethylpropyl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).