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

C17H15F4N5O2 — CID 164846717

IUPACN-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H15F4N5O2/c1-3-11(16-23-14(25-28-16)9-5-4-6-10(18)7-9)22-15(27)12-8-13(17(19,20)21)24-26(12)2/h4-8,11H,3H2,1-2H3,(H,22,27)/t11-/m0/s1
InChIKeyJXZAJUZOLAZVDR-NSHDSACASA-N
MW397.33 g/mol
LogP3.51
Rot. Bonds5

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

N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 164846717) has the molecular formula C17H15F4N5O2 and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID164846717
Molecular FormulaC17H15F4N5O2
Molecular Weight397.33 g/mol
Exact Mass397.12
IUPAC NameN-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H15F4N5O2/c1-3-11(16-23-14(25-28-16)9-5-4-6-10(18)7-9)22-15(27)12-8-13(17(19,20)21)24-26(12)2/h4-8,11H,3H2,1-2H3,(H,22,27)/t11-/m0/s1
InChIKeyJXZAJUZOLAZVDR-NSHDSACASA-N
XLogP3.51
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 164846717) is N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JXZAJUZOLAZVDR-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F4N5O2/c1-3-11(16-23-14(25-28-16)9-5-4-6-10(18)7-9)22-15(27)12-8-13(17(19,20)21)24-26(12)2/h4-8,11H,3H2,1-2H3,(H,22,27)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164846717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).