N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

C18H20F3N5O — CID 28734076

IUPACN-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)N(Cc1cnn(C)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H20F3N5O/c1-12(2)26(10-13-8-22-25(3)9-13)11-16-23-17(24-27-16)14-4-6-15(7-5-14)18(19,20)21/h4-9,12H,10-11H2,1-3H3
InChIKeyCJBVVVBQQDMTNO-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.90
Rot. Bonds6

About N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (PubChem CID 28734076) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
PubChem CID28734076
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)N(Cc1cnn(C)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H20F3N5O/c1-12(2)26(10-13-8-22-25(3)9-13)11-16-23-17(24-27-16)14-4-6-15(7-5-14)18(19,20)21/h4-9,12H,10-11H2,1-3H3
InChIKeyCJBVVVBQQDMTNO-UHFFFAOYSA-N
XLogP3.90
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 55816296
methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 30853101
N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 29208508
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]butanamide
CID 134213043
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31848008
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 26328646
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-phenylethanol
CID 45235261
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 134033852
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (CID 28734076) is N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is CC(C)N(Cc1cnn(C)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is CJBVVVBQQDMTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-12(2)26(10-13-8-22-25(3)9-13)11-16-23-17(24-27-16)14-4-6-15(7-5-14)18(19,20)21/h4-9,12H,10-11H2,1-3H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 379.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 28734076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).