(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C15H19F3N6O — CID 91956692

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H19F3N6O/c1-14(2,3)10-7-9(22(4)21-10)12(25)23-5-6-24-11(8-23)19-20-13(24)15(16,17)18/h7H,5-6,8H2,1-4H3
InChIKeyBMWIXQWELWCELB-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.98
Rot. Bonds1

About (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956692) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956692
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H19F3N6O/c1-14(2,3)10-7-9(22(4)21-10)12(25)23-5-6-24-11(8-23)19-20-13(24)15(16,17)18/h7H,5-6,8H2,1-4H3
InChIKeyBMWIXQWELWCELB-UHFFFAOYSA-N
XLogP1.98
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956692) is (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is BMWIXQWELWCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-14(2,3)10-7-9(22(4)21-10)12(25)23-5-6-24-11(8-23)19-20-13(24)15(16,17)18/h7H,5-6,8H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 356.35 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).