N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine

C11H8F6N4S — CID 162579324

IUPACN-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine
SMILESC/N=C/c1c(SC)nn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C11H8F6N4S/c1-18-4-5-8-19-6(10(12,13)14)3-7(11(15,16)17)21(8)20-9(5)22-2/h3-4H,1-2H3/b18-4+
InChIKeyWMDCWAXHBOQQTJ-JJPRUIFNSA-N
MW342.27 g/mol
LogP3.54
Rot. Bonds2

About N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine

N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine (PubChem CID 162579324) has the molecular formula C11H8F6N4S and a molecular weight of 342.27 g/mol. Its IUPAC name is N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine.

Molecular Properties

Compound NameN-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine
PubChem CID162579324
Molecular FormulaC11H8F6N4S
Molecular Weight342.27 g/mol
Exact Mass342.04
IUPAC NameN-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine
SMILESC/N=C/c1c(SC)nn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C11H8F6N4S/c1-18-4-5-8-19-6(10(12,13)14)3-7(11(15,16)17)21(8)20-9(5)22-2/h3-4H,1-2H3/b18-4+
InChIKeyWMDCWAXHBOQQTJ-JJPRUIFNSA-N
XLogP3.54
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine?
The IUPAC name of N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine (CID 162579324) is N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine.
What is the SMILES notation for N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine?
The canonical SMILES for N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine is C/N=C/c1c(SC)nn2c(C(F)(F)F)cc(C(F)(F)F)nc12.
What is the InChIKey of N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine?
The InChIKey is WMDCWAXHBOQQTJ-JJPRUIFNSA-N. The full InChI is InChI=1S/C11H8F6N4S/c1-18-4-5-8-19-6(10(12,13)14)3-7(11(15,16)17)21(8)20-9(5)22-2/h3-4H,1-2H3/b18-4+.
What are the key properties of N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine?
N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine has a molecular weight of 342.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanimine is sourced from PubChem (CID 162579324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).