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

C15H16ClN5O — CID 71860510

IUPAC1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(C)c1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN5O/c1-10(17-7-11-8-18-21(2)9-11)14-19-15(22-20-14)12-3-5-13(16)6-4-12/h3-6,8-10,17H,7H2,1-2H3
InChIKeyCOUPWARFPWPTJU-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.97
Rot. Bonds5

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

1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 71860510) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID71860510
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(C)c1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN5O/c1-10(17-7-11-8-18-21(2)9-11)14-19-15(22-20-14)12-3-5-13(16)6-4-12/h3-6,8-10,17H,7H2,1-2H3
InChIKeyCOUPWARFPWPTJU-UHFFFAOYSA-N
XLogP2.97
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[1-[5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489922
(4S)-3-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347645
3-(4-Chloro-1-methylpyrazol-3-yl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2726917
5-(4-Chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
CID 52915114
5-(4-Chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
CID 52915115
1-[4-[4-[5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone
CID 52915116
1-[4-[4-[5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one
CID 52915117
[4-[4-[5-(4-Chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]-phenylmethanone
CID 52915118
5-(4-Chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
CID 52915119
5-Phenyl-3-(1-piperidin-4-yltriazol-4-yl)-1,2,4-oxadiazole
CID 52916579
(4-Chlorophenyl)-[4-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 52916697
3-[[3-(4-Methylpyrazol-1-yl)azetidin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 53589460

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 71860510) is 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CC(NCc1cnn(C)c1)c1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is COUPWARFPWPTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-10(17-7-11-8-18-21(2)9-11)14-19-15(22-20-14)12-3-5-13(16)6-4-12/h3-6,8-10,17H,7H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 317.78 g/mol, XLogP of 2.97, 5 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-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 71860510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).