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

C12H12ClF3N6O — CID 91956644

IUPAC(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)nn1C
InChIInChI=1S/C12H12ClF3N6O/c1-6-8(13)9(19-20(6)2)10(23)21-3-4-22-7(5-21)17-18-11(22)12(14,15)16/h3-5H2,1-2H3
InChIKeyMYXZZHIZBWUUDQ-UHFFFAOYSA-N
MW348.72 g/mol
LogP1.65
Rot. Bonds1

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

(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956644) has the molecular formula C12H12ClF3N6O and a molecular weight of 348.72 g/mol. Its IUPAC name is (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956644
Molecular FormulaC12H12ClF3N6O
Molecular Weight348.72 g/mol
Exact Mass348.07
IUPAC Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)nn1C
InChIInChI=1S/C12H12ClF3N6O/c1-6-8(13)9(19-20(6)2)10(23)21-3-4-22-7(5-21)17-18-11(22)12(14,15)16/h3-5H2,1-2H3
InChIKeyMYXZZHIZBWUUDQ-UHFFFAOYSA-N
XLogP1.65
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956644) is (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1c(Cl)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)nn1C.
What is the InChIKey of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MYXZZHIZBWUUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N6O/c1-6-8(13)9(19-20(6)2)10(23)21-3-4-22-7(5-21)17-18-11(22)12(14,15)16/h3-5H2,1-2H3.
What are the key properties of (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 348.72 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,5-dimethylpyrazol-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).