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

C20H16F3N5O2 — CID 58561579

IUPAC4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(N)cc1
InChIInChI=1S/C20H16F3N5O2/c1-12-10-17(26-28(12)11-13-2-6-15(24)7-3-13)19-25-18(27-30-19)14-4-8-16(9-5-14)29-20(21,22)23/h2-10H,11,24H2,1H3
InChIKeyPTJBPXBYFVIQSH-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.44
Rot. Bonds5

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

4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline (PubChem CID 58561579) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
PubChem CID58561579
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(N)cc1
InChIInChI=1S/C20H16F3N5O2/c1-12-10-17(26-28(12)11-13-2-6-15(24)7-3-13)19-25-18(27-30-19)14-4-8-16(9-5-14)29-20(21,22)23/h2-10H,11,24H2,1H3
InChIKeyPTJBPXBYFVIQSH-UHFFFAOYSA-N
XLogP4.44
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
2-[2-hydroxyethyl-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]ethanol
CID 58538602
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
5-[5-methyl-1-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 87377335
N-[2-(5-methylpyrazol-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
CID 58538546
5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 173097528
5-[1-[[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538797
2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid
CID 67481691
pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 73213430
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
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide
CID 73331235
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 90937430

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline (CID 58561579) is 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
The InChIKey is PTJBPXBYFVIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-12-10-17(26-28(12)11-13-2-6-15(24)7-3-13)19-25-18(27-30-19)14-4-8-16(9-5-14)29-20(21,22)23/h2-10H,11,24H2,1H3.
What are the key properties of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline?
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline has a molecular weight of 415.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 58561579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).