N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline

C24H24F3N5O — CID 73212416

IUPACN-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
SMILESCNc1ccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)C(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C24H24F3N5O/c1-15-13-20(30-32(15)14-16-5-11-19(28-4)12-6-16)22-29-21(31-33-22)17-7-9-18(10-8-17)23(2,3)24(25,26)27/h5-13,28H,14H2,1-4H3
InChIKeyKJQNYEAZOWMZEO-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.84
Rot. Bonds6

About N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline

N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline (PubChem CID 73212416) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
PubChem CID73212416
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC NameN-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
SMILESCNc1ccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)C(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C24H24F3N5O/c1-15-13-20(30-32(15)14-16-5-11-19(28-4)12-6-16)22-29-21(31-33-22)17-7-9-18(10-8-17)23(2,3)24(25,26)27/h5-13,28H,14H2,1-4H3
InChIKeyKJQNYEAZOWMZEO-UHFFFAOYSA-N
XLogP5.84
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole
CID 67378374
3-(4-tert-butylphenyl)-5-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 143992713
pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 73213430
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 59504760
5-[5-methyl-1-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538583
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole;fluoromethane;molecular fluorine
CID 143992792
2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol
CID 54591977
N',N'-dimethyl-N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]ethane-1,2-diamine
CID 58561635
5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 173097528
N-[4-[[3-[3-[4-(3-methoxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]acetamide
CID 59504621

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
The IUPAC name of N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline (CID 73212416) is N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
The canonical SMILES for N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline is CNc1ccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)C(F)(F)F)cc4)no3)cc2C)cc1.
What is the InChIKey of N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
The InChIKey is KJQNYEAZOWMZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-15-13-20(30-32(15)14-16-5-11-19(28-4)12-6-16)22-29-21(31-33-22)17-7-9-18(10-8-17)23(2,3)24(25,26)27/h5-13,28H,14H2,1-4H3.
What are the key properties of N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline has a molecular weight of 455.48 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 73212416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).