N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

C22H20F3N5O — CID 28954312

IUPACN-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1ccccc1-n1cc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1
InChIInChI=1S/C22H20F3N5O/c1-15-5-3-4-6-19(15)30-13-16(11-26-30)12-29(2)14-20-27-21(28-31-20)17-7-9-18(10-8-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3
InChIKeyQFXNCOQWNVCTKK-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.88
Rot. Bonds6

About N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine

N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 28954312) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID28954312
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC NameN-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1ccccc1-n1cc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1
InChIInChI=1S/C22H20F3N5O/c1-15-5-3-4-6-19(15)30-13-16(11-26-30)12-29(2)14-20-27-21(28-31-20)17-7-9-18(10-8-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3
InChIKeyQFXNCOQWNVCTKK-UHFFFAOYSA-N
XLogP4.88
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 28954312) is N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is Cc1ccccc1-n1cc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1.
What is the InChIKey of N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is QFXNCOQWNVCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-15-5-3-4-6-19(15)30-13-16(11-26-30)12-29(2)14-20-27-21(28-31-20)17-7-9-18(10-8-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3.
What are the key properties of N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 427.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 28954312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).