(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C17H17ClN6O2 — CID 99757649

IUPAC(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(Cl)c4)C3)nn2)n1
InChIInChI=1S/C17H17ClN6O2/c1-2-15-19-16(26-21-15)14-10-24(22-20-14)13-6-7-23(9-13)17(25)11-4-3-5-12(18)8-11/h3-5,8,10,13H,2,6-7,9H2,1H3/t13-/m1/s1
InChIKeyCQAREPKEHVYKBJ-CYBMUJFWSA-N
MW372.82 g/mol
LogP2.63
Rot. Bonds4

About (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757649) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID99757649
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(Cl)c4)C3)nn2)n1
InChIInChI=1S/C17H17ClN6O2/c1-2-15-19-16(26-21-15)14-10-24(22-20-14)13-6-7-23(9-13)17(25)11-4-3-5-12(18)8-11/h3-5,8,10,13H,2,6-7,9H2,1H3/t13-/m1/s1
InChIKeyCQAREPKEHVYKBJ-CYBMUJFWSA-N
XLogP2.63
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-chlorophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908565
(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 99757513
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 99759333
[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 91892242
3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
CID 91891818
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 99757613
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757649) is (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is CCc1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(Cl)c4)C3)nn2)n1.
What is the InChIKey of (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CQAREPKEHVYKBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-2-15-19-16(26-21-15)14-10-24(22-20-14)13-6-7-23(9-13)17(25)11-4-3-5-12(18)8-11/h3-5,8,10,13H,2,6-7,9H2,1H3/t13-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 372.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).