N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H17F3N6O2 — CID 166099640

IUPACN-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(NCc2ccccc2)no1
InChIInChI=1S/C17H17F3N6O2/c1-10(22-14(27)12-8-13(17(18,19)20)24-26(12)2)15-23-16(25-28-15)21-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,21,25)(H,22,27)/t10-/m0/s1
InChIKeySHFVBMYCMQWCFU-JTQLQIEISA-N
MW394.36 g/mol
LogP2.92
Rot. Bonds6

About N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166099640) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166099640
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC NameN-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(NCc2ccccc2)no1
InChIInChI=1S/C17H17F3N6O2/c1-10(22-14(27)12-8-13(17(18,19)20)24-26(12)2)15-23-16(25-28-15)21-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,21,25)(H,22,27)/t10-/m0/s1
InChIKeySHFVBMYCMQWCFU-JTQLQIEISA-N
XLogP2.92
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272251
N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271905
N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167186039
N-[(1S)-1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272367
1-methyl-N-[(1S)-1-[3-(3-methylpyrrolidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166099630
1-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477518
1-methyl-N-[1-(2-phenyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 170310986
1-methyl-N-[(1S)-1-[3-[(2R)-2-methylpiperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166099548
N-[1-[3-(6-cyclopropylpyridazin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272292
N-[1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272405
1-methyl-N-[(1S)-1-[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271847
N-[(1S)-1-[3-(2-cyclopropyloxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271733

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 166099640) is N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(NCc2ccccc2)no1.
What is the InChIKey of N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SHFVBMYCMQWCFU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-10(22-14(27)12-8-13(17(18,19)20)24-26(12)2)15-23-16(25-28-15)21-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,21,25)(H,22,27)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 394.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166099640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).