1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C13H17F2N5O — CID 120862964

IUPAC1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1nn(C(F)F)c(C)c1Cc1nc(C2(N)CCC2)no1
InChIInChI=1S/C13H17F2N5O/c1-7-9(8(2)20(18-7)12(14)15)6-10-17-11(19-21-10)13(16)4-3-5-13/h12H,3-6,16H2,1-2H3
InChIKeyMTRFGVRBQTUTLD-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.21
Rot. Bonds4

About 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120862964) has the molecular formula C13H17F2N5O and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120862964
Molecular FormulaC13H17F2N5O
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1nn(C(F)F)c(C)c1Cc1nc(C2(N)CCC2)no1
InChIInChI=1S/C13H17F2N5O/c1-7-9(8(2)20(18-7)12(14)15)6-10-17-11(19-21-10)13(16)4-3-5-13/h12H,3-6,16H2,1-2H3
InChIKeyMTRFGVRBQTUTLD-UHFFFAOYSA-N
XLogP2.21
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120862964) is 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is Cc1nn(C(F)F)c(C)c1Cc1nc(C2(N)CCC2)no1.
What is the InChIKey of 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is MTRFGVRBQTUTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5O/c1-7-9(8(2)20(18-7)12(14)15)6-10-17-11(19-21-10)13(16)4-3-5-13/h12H,3-6,16H2,1-2H3.
What are the key properties of 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 297.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120862964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).