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

C23H22F3N5O — CID 32740110

IUPAC1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C23H22F3N5O/c1-15-20(16(2)31(28-15)19-7-5-4-6-8-19)13-30(3)14-21-27-22(29-32-21)17-9-11-18(12-10-17)23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyAQTIVACOLZPZJS-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.19
Rot. Bonds6

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

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 32740110) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID32740110
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C23H22F3N5O/c1-15-20(16(2)31(28-15)19-7-5-4-6-8-19)13-30(3)14-21-27-22(29-32-21)17-9-11-18(12-10-17)23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyAQTIVACOLZPZJS-UHFFFAOYSA-N
XLogP5.19
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 32740110) is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is AQTIVACOLZPZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-15-20(16(2)31(28-15)19-7-5-4-6-8-19)13-30(3)14-21-27-22(29-32-21)17-9-11-18(12-10-17)23(24,25)26/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine?
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 441.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 32740110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).