2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one

C16H13F3N4O2 — CID 166307750

IUPAC2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1-c1nc(C2(c3cccc(C(F)(F)F)c3)CC2)no1
InChIInChI=1S/C16H13F3N4O2/c1-23-11(8-12(24)21-23)13-20-14(22-25-13)15(5-6-15)9-3-2-4-10(7-9)16(17,18)19/h2-4,7-8H,5-6H2,1H3,(H,21,24)
InChIKeyNUSANFFUURUMHN-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.86
Rot. Bonds3

About 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one

2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one (PubChem CID 166307750) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one
PubChem CID166307750
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1-c1nc(C2(c3cccc(C(F)(F)F)c3)CC2)no1
InChIInChI=1S/C16H13F3N4O2/c1-23-11(8-12(24)21-23)13-20-14(22-25-13)15(5-6-15)9-3-2-4-10(7-9)16(17,18)19/h2-4,7-8H,5-6H2,1H3,(H,21,24)
InChIKeyNUSANFFUURUMHN-UHFFFAOYSA-N
XLogP2.86
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one?
The IUPAC name of 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one (CID 166307750) is 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one?
The canonical SMILES for 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1-c1nc(C2(c3cccc(C(F)(F)F)c3)CC2)no1.
What is the InChIKey of 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one?
The InChIKey is NUSANFFUURUMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-23-11(8-12(24)21-23)13-20-14(22-25-13)15(5-6-15)9-3-2-4-10(7-9)16(17,18)19/h2-4,7-8H,5-6H2,1H3,(H,21,24).
What are the key properties of 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one?
2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one has a molecular weight of 350.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-one is sourced from PubChem (CID 166307750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).