2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C17H8ClF6N5O — CID 19550711

IUPAC2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1cc(C(F)(F)F)n2nc(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)c(Cl)c2n1
InChIInChI=1S/C17H8ClF6N5O/c1-7-5-10(17(22,23)24)29-13(25-7)11(18)12(28-29)15-27-26-14(30-15)8-3-2-4-9(6-8)16(19,20)21/h2-6H,1H3
InChIKeyQLHUXNKMIHYZIZ-UHFFFAOYSA-N
MW447.73 g/mol
LogP5.45
Rot. Bonds2

About 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19550711) has the molecular formula C17H8ClF6N5O and a molecular weight of 447.73 g/mol. Its IUPAC name is 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19550711
Molecular FormulaC17H8ClF6N5O
Molecular Weight447.73 g/mol
Exact Mass447.03
IUPAC Name2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1cc(C(F)(F)F)n2nc(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)c(Cl)c2n1
InChIInChI=1S/C17H8ClF6N5O/c1-7-5-10(17(22,23)24)29-13(25-7)11(18)12(28-29)15-27-26-14(30-15)8-3-2-4-9(6-8)16(19,20)21/h2-6H,1H3
InChIKeyQLHUXNKMIHYZIZ-UHFFFAOYSA-N
XLogP5.45
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328283
3-chloro-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394126
2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552619
2-(1-ethyl-3-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 4777457
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137593
2-(3-tert-butylphenyl)-5-[3-[5-(3-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 172796221
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552544
3-chloro-5-(5-chlorofuran-2-yl)-2-(3,4-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2768079
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
2-[4-(difluoromethoxy)phenyl]-5-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-1,3,4-oxadiazole
CID 19581957

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19550711) is 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is Cc1cc(C(F)(F)F)n2nc(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)c(Cl)c2n1.
What is the InChIKey of 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is QLHUXNKMIHYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N5O/c1-7-5-10(17(22,23)24)29-13(25-7)11(18)12(28-29)15-27-26-14(30-15)8-3-2-4-9(6-8)16(19,20)21/h2-6H,1H3.
What are the key properties of 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 447.73 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).