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

C16H21F3N6O — CID 91956910

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H21F3N6O/c1-9-12-20-21-14(16(17,18)19)25(12)7-6-24(9)13(26)10-8-11(15(2,3)4)22-23(10)5/h8-9H,6-7H2,1-5H3
InChIKeyQLMBLOZTQMPTNL-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.54
Rot. Bonds1

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

(3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956910) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-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)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956910
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H21F3N6O/c1-9-12-20-21-14(16(17,18)19)25(12)7-6-24(9)13(26)10-8-11(15(2,3)4)22-23(10)5/h8-9H,6-7H2,1-5H3
InChIKeyQLMBLOZTQMPTNL-UHFFFAOYSA-N
XLogP2.54
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.54
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)-[8-methyl-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)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956910) is (3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-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)-[8-methyl-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)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is QLMBLOZTQMPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-9-12-20-21-14(16(17,18)19)25(12)7-6-24(9)13(26)10-8-11(15(2,3)4)22-23(10)5/h8-9H,6-7H2,1-5H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 370.38 g/mol, XLogP of 2.54, 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)-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).