methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate

C18H23ClF3N3O2 — CID 86674723

IUPACmethyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)c1c(C)nc2cc(C(C)(C)C)nn2c1Cl
InChIInChI=1S/C18H23ClF3N3O2/c1-10-14(11(16(26)27-5)7-6-8-18(20,21)22)15(19)25-13(23-10)9-12(24-25)17(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyLTAGMKMMYIKERY-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.98
Rot. Bonds5

About methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate

methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate (PubChem CID 86674723) has the molecular formula C18H23ClF3N3O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate
PubChem CID86674723
Molecular FormulaC18H23ClF3N3O2
Molecular Weight405.85 g/mol
Exact Mass405.14
IUPAC Namemethyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)c1c(C)nc2cc(C(C)(C)C)nn2c1Cl
InChIInChI=1S/C18H23ClF3N3O2/c1-10-14(11(16(26)27-5)7-6-8-18(20,21)22)15(19)25-13(23-10)9-12(24-25)17(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyLTAGMKMMYIKERY-UHFFFAOYSA-N
XLogP4.98
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate?
The IUPAC name of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate (CID 86674723) is methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate.
What is the SMILES notation for methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate?
The canonical SMILES for methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate is COC(=O)C(CCCC(F)(F)F)c1c(C)nc2cc(C(C)(C)C)nn2c1Cl.
What is the InChIKey of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate?
The InChIKey is LTAGMKMMYIKERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O2/c1-10-14(11(16(26)27-5)7-6-8-18(20,21)22)15(19)25-13(23-10)9-12(24-25)17(2,3)4/h9,11H,6-8H2,1-5H3.
What are the key properties of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate?
methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate has a molecular weight of 405.85 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-6,6,6-trifluorohexanoate is sourced from PubChem (CID 86674723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).