2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone

C18H22N6O — CID 166256822

IUPAC2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
SMILESCC(C)(C)c1cc2n(n1)CCN(C(=O)Cn1nnc3ccccc31)C2
InChIInChI=1S/C18H22N6O/c1-18(2,3)16-10-13-11-22(8-9-23(13)20-16)17(25)12-24-15-7-5-4-6-14(15)19-21-24/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyWYVMVAXZDQXEPA-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.97
Rot. Bonds2

About 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone

2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone (PubChem CID 166256822) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
PubChem CID166256822
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
SMILESCC(C)(C)c1cc2n(n1)CCN(C(=O)Cn1nnc3ccccc31)C2
InChIInChI=1S/C18H22N6O/c1-18(2,3)16-10-13-11-22(8-9-23(13)20-16)17(25)12-24-15-7-5-4-6-14(15)19-21-24/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyWYVMVAXZDQXEPA-UHFFFAOYSA-N
XLogP1.97
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone (CID 166256822) is 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone is CC(C)(C)c1cc2n(n1)CCN(C(=O)Cn1nnc3ccccc31)C2.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
The InChIKey is WYVMVAXZDQXEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-18(2,3)16-10-13-11-22(8-9-23(13)20-16)17(25)12-24-15-7-5-4-6-14(15)19-21-24/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone has a molecular weight of 338.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone is sourced from PubChem (CID 166256822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).