1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine

C12H18N6O — CID 103121999

IUPAC1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
SMILESCn1ccc(-c2nc(C(N)CN3CCCC3)no2)n1
InChIInChI=1S/C12H18N6O/c1-17-7-4-10(15-17)12-14-11(16-19-12)9(13)8-18-5-2-3-6-18/h4,7,9H,2-3,5-6,8,13H2,1H3
InChIKeyXXZAVGHTLSDCMW-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.57
Rot. Bonds4

About 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine

1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine (PubChem CID 103121999) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
PubChem CID103121999
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
SMILESCn1ccc(-c2nc(C(N)CN3CCCC3)no2)n1
InChIInChI=1S/C12H18N6O/c1-17-7-4-10(15-17)12-14-11(16-19-12)9(13)8-18-5-2-3-6-18/h4,7,9H,2-3,5-6,8,13H2,1H3
InChIKeyXXZAVGHTLSDCMW-UHFFFAOYSA-N
XLogP0.57
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine (CID 103121999) is 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine is Cn1ccc(-c2nc(C(N)CN3CCCC3)no2)n1.
What is the InChIKey of 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is XXZAVGHTLSDCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-17-7-4-10(15-17)12-14-11(16-19-12)9(13)8-18-5-2-3-6-18/h4,7,9H,2-3,5-6,8,13H2,1H3.
What are the key properties of 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 262.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 103121999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).