1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one

C12H13N5O2 — CID 117401381

IUPAC1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one
SMILESNCc1nc(-c2ccc(N3CCC(=O)N3)cc2)no1
InChIInChI=1S/C12H13N5O2/c13-7-11-14-12(16-19-11)8-1-3-9(4-2-8)17-6-5-10(18)15-17/h1-4H,5-7,13H2,(H,15,18)
InChIKeyYZONAJFZJXMDDB-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.44
Rot. Bonds3

About 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one

1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one (PubChem CID 117401381) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one
PubChem CID117401381
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one
SMILESNCc1nc(-c2ccc(N3CCC(=O)N3)cc2)no1
InChIInChI=1S/C12H13N5O2/c13-7-11-14-12(16-19-11)8-1-3-9(4-2-8)17-6-5-10(18)15-17/h1-4H,5-7,13H2,(H,15,18)
InChIKeyYZONAJFZJXMDDB-UHFFFAOYSA-N
XLogP0.44
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylpiperazine-2,5-dione
CID 117485419
1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylpiperazin-2-one
CID 117463582
[3-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117396391
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
1-[4-(aminooxymethyl)phenyl]pyrazolidin-3-one
CID 117295796
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117360199
[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117338078
[3-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752608
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-1-methyl-3H-indol-2-one
CID 117362341
[3-(3-methyl-1,2-benzoxazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117332233

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one?
The IUPAC name of 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one (CID 117401381) is 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one.
What is the SMILES notation for 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one?
The canonical SMILES for 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one is NCc1nc(-c2ccc(N3CCC(=O)N3)cc2)no1.
What is the InChIKey of 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one?
The InChIKey is YZONAJFZJXMDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-7-11-14-12(16-19-11)8-1-3-9(4-2-8)17-6-5-10(18)15-17/h1-4H,5-7,13H2,(H,15,18).
What are the key properties of 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one?
1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one has a molecular weight of 259.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolidin-3-one is sourced from PubChem (CID 117401381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).