3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

C20H23N5O2 — CID 86264932

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H23N5O2/c1-14-18(15(2)27-22-14)8-9-20(26)24-11-10-17(12-24)25-13-19(21-23-25)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3
InChIKeySKYFZUKSRAJYTK-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.96
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 86264932) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID86264932
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H23N5O2/c1-14-18(15(2)27-22-14)8-9-20(26)24-11-10-17(12-24)25-13-19(21-23-25)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3
InChIKeySKYFZUKSRAJYTK-UHFFFAOYSA-N
XLogP2.96
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 86264932) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SKYFZUKSRAJYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-14-18(15(2)27-22-14)8-9-20(26)24-11-10-17(12-24)25-13-19(21-23-25)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 365.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 86264932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).