3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole

C16H17ClN4O — CID 126787311

IUPAC3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1c(CCc2nc(Cc3ccccc3Cl)no2)cnn1C
InChIInChI=1S/C16H17ClN4O/c1-11-13(10-18-21(11)2)7-8-16-19-15(20-22-16)9-12-5-3-4-6-14(12)17/h3-6,10H,7-9H2,1-2H3
InChIKeyHEOMOYLGJXBDJF-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.14
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 126787311) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
PubChem CID126787311
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1c(CCc2nc(Cc3ccccc3Cl)no2)cnn1C
InChIInChI=1S/C16H17ClN4O/c1-11-13(10-18-21(11)2)7-8-16-19-15(20-22-16)9-12-5-3-4-6-14(12)17/h3-6,10H,7-9H2,1-2H3
InChIKeyHEOMOYLGJXBDJF-UHFFFAOYSA-N
XLogP3.14
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 16190580
1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 16192084
N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 16188777
3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 16424438
5-(2-chlorophenyl)-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 53138528
5-[2-(1-Methylpyrazol-4-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75420271
5-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 142694110
3-(4-fluorobenzyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 28078111
3-(3,4-Difluorophenyl)-5-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]-1,2,4-oxadiazole
CID 126778463
5-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 132370215
5-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 132370219
1-[(1,5-Dimethyl-1H-pyrazol-4-YL)methyl]-3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-YL)piperidine
CID 132447958

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole (CID 126787311) is 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole is Cc1c(CCc2nc(Cc3ccccc3Cl)no2)cnn1C.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is HEOMOYLGJXBDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-11-13(10-18-21(11)2)7-8-16-19-15(20-22-16)9-12-5-3-4-6-14(12)17/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 316.79 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 126787311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).