1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine

C16H18ClN5O — CID 75377244

IUPAC1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
SMILESCCn1cc(CNC(C)c2noc(-c3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C16H18ClN5O/c1-3-22-10-12(9-19-22)8-18-11(2)15-20-16(23-21-15)13-4-6-14(17)7-5-13/h4-7,9-11,18H,3,8H2,1-2H3
InChIKeyXUPGXTQOCZDKQO-UHFFFAOYSA-N
MW331.81 g/mol
LogP3.46
Rot. Bonds6

About 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine

1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 75377244) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
PubChem CID75377244
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
SMILESCCn1cc(CNC(C)c2noc(-c3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C16H18ClN5O/c1-3-22-10-12(9-19-22)8-18-11(2)15-20-16(23-21-15)13-4-6-14(17)7-5-13/h4-7,9-11,18H,3,8H2,1-2H3
InChIKeyXUPGXTQOCZDKQO-UHFFFAOYSA-N
XLogP3.46
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine (CID 75377244) is 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine is CCn1cc(CNC(C)c2noc(-c3ccc(Cl)cc3)n2)cn1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is XUPGXTQOCZDKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-3-22-10-12(9-19-22)8-18-11(2)15-20-16(23-21-15)13-4-6-14(17)7-5-13/h4-7,9-11,18H,3,8H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine?
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 331.81 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 75377244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).