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

C16H14F4N6O2 — CID 155271795

IUPACN-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C16H14F4N6O2/c1-26-11(6-12(24-26)16(18,19)20)14(27)22-10(7-21)15-23-13(25-28-15)8-3-2-4-9(17)5-8/h2-6,10H,7,21H2,1H3,(H,22,27)
InChIKeyMPNRYJXFOZGWDL-UHFFFAOYSA-N
MW398.32 g/mol
LogP2.06
Rot. Bonds5

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

N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155271795) has the molecular formula C16H14F4N6O2 and a molecular weight of 398.32 g/mol. Its IUPAC name is N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155271795
Molecular FormulaC16H14F4N6O2
Molecular Weight398.32 g/mol
Exact Mass398.11
IUPAC NameN-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C16H14F4N6O2/c1-26-11(6-12(24-26)16(18,19)20)14(27)22-10(7-21)15-23-13(25-28-15)8-3-2-4-9(17)5-8/h2-6,10H,7,21H2,1H3,(H,22,27)
InChIKeyMPNRYJXFOZGWDL-UHFFFAOYSA-N
XLogP2.06
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155271795) is N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MPNRYJXFOZGWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O2/c1-26-11(6-12(24-26)16(18,19)20)14(27)22-10(7-21)15-23-13(25-28-15)8-3-2-4-9(17)5-8/h2-6,10H,7,21H2,1H3,(H,22,27).
What are the key properties of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 398.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155271795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).