1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine

C21H29N5O — CID 46997514

IUPAC1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1cccc(-c2noc(CN(C)Cc3c(C)nn(C(C)(C)C)c3C)n2)c1
InChIInChI=1S/C21H29N5O/c1-14-9-8-10-17(11-14)20-22-19(27-24-20)13-25(7)12-18-15(2)23-26(16(18)3)21(4,5)6/h8-11H,12-13H2,1-7H3
InChIKeyNZFCGLLSTROKKH-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.25
Rot. Bonds5

About 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine

1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 46997514) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID46997514
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1cccc(-c2noc(CN(C)Cc3c(C)nn(C(C)(C)C)c3C)n2)c1
InChIInChI=1S/C21H29N5O/c1-14-9-8-10-17(11-14)20-22-19(27-24-20)13-25(7)12-18-15(2)23-26(16(18)3)21(4,5)6/h8-11H,12-13H2,1-7H3
InChIKeyNZFCGLLSTROKKH-UHFFFAOYSA-N
XLogP4.25
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 35890979
N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154564
5-chloro-2-methoxy-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 30154205
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845156
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706341
1-(2-chlorophenyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 27097699
ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854175

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 46997514) is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is Cc1cccc(-c2noc(CN(C)Cc3c(C)nn(C(C)(C)C)c3C)n2)c1.
What is the InChIKey of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is NZFCGLLSTROKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-14-9-8-10-17(11-14)20-22-19(27-24-20)13-25(7)12-18-15(2)23-26(16(18)3)21(4,5)6/h8-11H,12-13H2,1-7H3.
What are the key properties of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 367.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 46997514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).