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

C15H16ClN5O — CID 119127785

IUPAC2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H16ClN5O/c1-10-12(9-18-20-10)8-17-7-6-14-19-15(21-22-14)11-2-4-13(16)5-3-11/h2-5,9,17H,6-8H2,1H3,(H,18,20)
InChIKeyXXNWCASTGRGZMR-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.75
Rot. Bonds6

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

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 119127785) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID119127785
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H16ClN5O/c1-10-12(9-18-20-10)8-17-7-6-14-19-15(21-22-14)11-2-4-13(16)5-3-11/h2-5,9,17H,6-8H2,1H3,(H,18,20)
InChIKeyXXNWCASTGRGZMR-UHFFFAOYSA-N
XLogP2.75
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine
CID 166235155
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55201837
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103845009
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
CID 122100215
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
2-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 132891753

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 119127785) is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is XXNWCASTGRGZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-10-12(9-18-20-10)8-17-7-6-14-19-15(21-22-14)11-2-4-13(16)5-3-11/h2-5,9,17H,6-8H2,1H3,(H,18,20).
What are the key properties of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 317.78 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 119127785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).