(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

C13H18F3N5O — CID 97353390

IUPAC(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCc1noc(CN[C@@H](C)c2c(C)nn(CC(F)(F)F)c2C)n1
InChIInChI=1S/C13H18F3N5O/c1-7(17-5-11-18-10(4)20-22-11)12-8(2)19-21(9(12)3)6-13(14,15)16/h7,17H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyRTOLVJLDUWFOFZ-ZETCQYMHSA-N
MW317.32 g/mol
LogP2.60
Rot. Bonds5

About (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (PubChem CID 97353390) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
PubChem CID97353390
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCc1noc(CN[C@@H](C)c2c(C)nn(CC(F)(F)F)c2C)n1
InChIInChI=1S/C13H18F3N5O/c1-7(17-5-11-18-10(4)20-22-11)12-8(2)19-21(9(12)3)6-13(14,15)16/h7,17H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyRTOLVJLDUWFOFZ-ZETCQYMHSA-N
XLogP2.60
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 16191178
2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56877804
2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 72149503
N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide
CID 56865182
5-[(4-Bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 75420297
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 75498183
(1R)-2,2,2-trifluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 97098990
2-(4-{[[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol
CID 109931839
5-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 132299880
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 164640436
1-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
CID 118171275
1-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
CID 124139767

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (CID 97353390) is (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is Cc1noc(CN[C@@H](C)c2c(C)nn(CC(F)(F)F)c2C)n1.
What is the InChIKey of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The InChIKey is RTOLVJLDUWFOFZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-7(17-5-11-18-10(4)20-22-11)12-8(2)19-21(9(12)3)6-13(14,15)16/h7,17H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine has a molecular weight of 317.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 97353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).