5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H19F3N6O — CID 46973794

IUPAC5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(CCn4nc(C)nc4C)nc23)cc1
InChIInChI=1S/C20H19F3N6O/c1-11-4-6-14(7-5-11)17-18(20(21,22)23)27-29-16(30)10-15(25-19(17)29)8-9-28-13(3)24-12(2)26-28/h4-7,10,27H,8-9H2,1-3H3
InChIKeyJMIITRFMGDDYSZ-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.47
Rot. Bonds4

About 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46973794) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46973794
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(CCn4nc(C)nc4C)nc23)cc1
InChIInChI=1S/C20H19F3N6O/c1-11-4-6-14(7-5-11)17-18(20(21,22)23)27-29-16(30)10-15(25-19(17)29)8-9-28-13(3)24-12(2)26-28/h4-7,10,27H,8-9H2,1-3H3
InChIKeyJMIITRFMGDDYSZ-UHFFFAOYSA-N
XLogP3.47
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46973794) is 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(CCn4nc(C)nc4C)nc23)cc1.
What is the InChIKey of 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JMIITRFMGDDYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-11-4-6-14(7-5-11)17-18(20(21,22)23)27-29-16(30)10-15(25-19(17)29)8-9-28-13(3)24-12(2)26-28/h4-7,10,27H,8-9H2,1-3H3.
What are the key properties of 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 416.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46973794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).