1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one

C9H8F2N4O2 — CID 65197647

IUPAC1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCn1ccc(-c2noc(CC(=O)C(F)F)n2)n1
InChIInChI=1S/C9H8F2N4O2/c1-15-3-2-5(13-15)9-12-7(17-14-9)4-6(16)8(10)11/h2-3,8H,4H2,1H3
InChIKeyLBKGXIHYIJQXCX-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.85
Rot. Bonds4

About 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one

1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65197647) has the molecular formula C9H8F2N4O2 and a molecular weight of 242.19 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65197647
Molecular FormulaC9H8F2N4O2
Molecular Weight242.19 g/mol
Exact Mass242.06
IUPAC Name1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCn1ccc(-c2noc(CC(=O)C(F)F)n2)n1
InChIInChI=1S/C9H8F2N4O2/c1-15-3-2-5(13-15)9-12-7(17-14-9)4-6(16)8(10)11/h2-3,8H,4H2,1H3
InChIKeyLBKGXIHYIJQXCX-UHFFFAOYSA-N
XLogP0.85
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65198328
methyl 2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474846
1,1-difluoro-3-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 103375278
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 65196514
3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65196563
2-methyl-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072184
4-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65199728
1,1-difluoro-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346751
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 63344525
4-methyl-3-[2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65196556
3-[2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
CID 65196500
1-cyclopropyl-2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65197811

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65197647) is 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is Cn1ccc(-c2noc(CC(=O)C(F)F)n2)n1.
What is the InChIKey of 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is LBKGXIHYIJQXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O2/c1-15-3-2-5(13-15)9-12-7(17-14-9)4-6(16)8(10)11/h2-3,8H,4H2,1H3.
What are the key properties of 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 242.19 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65197647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).