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

C14H19N5O2 — CID 91780753

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1noc(C)c1C1CCCN1C(=O)CCn1cncn1
InChIInChI=1S/C14H19N5O2/c1-10-14(11(2)21-17-10)12-4-3-6-19(12)13(20)5-7-18-9-15-8-16-18/h8-9,12H,3-7H2,1-2H3
InChIKeyIKQXCWZSOOQPTR-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.64
Rot. Bonds4

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

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 91780753) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID91780753
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1noc(C)c1C1CCCN1C(=O)CCn1cncn1
InChIInChI=1S/C14H19N5O2/c1-10-14(11(2)21-17-10)12-4-3-6-19(12)13(20)5-7-18-9-15-8-16-18/h8-9,12H,3-7H2,1-2H3
InChIKeyIKQXCWZSOOQPTR-UHFFFAOYSA-N
XLogP1.64
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 91780753) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1noc(C)c1C1CCCN1C(=O)CCn1cncn1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is IKQXCWZSOOQPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-10-14(11(2)21-17-10)12-4-3-6-19(12)13(20)5-7-18-9-15-8-16-18/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 289.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 91780753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).