1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C21H31N5O3 — CID 91905856

IUPAC1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(Cc2noc(C3CCOCC3)n2)C1
InChIInChI=1S/C21H31N5O3/c1-14-18(15(2)25(3)23-14)4-5-20(27)26-9-6-16(13-26)12-19-22-21(29-24-19)17-7-10-28-11-8-17/h16-17H,4-13H2,1-3H3
InChIKeyVMIAIJACUITCPP-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.34
Rot. Bonds6

About 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 91905856) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID91905856
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(Cc2noc(C3CCOCC3)n2)C1
InChIInChI=1S/C21H31N5O3/c1-14-18(15(2)25(3)23-14)4-5-20(27)26-9-6-16(13-26)12-19-22-21(29-24-19)17-7-10-28-11-8-17/h16-17H,4-13H2,1-3H3
InChIKeyVMIAIJACUITCPP-UHFFFAOYSA-N
XLogP2.34
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 91905856) is 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC(Cc2noc(C3CCOCC3)n2)C1.
What is the InChIKey of 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is VMIAIJACUITCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-14-18(15(2)25(3)23-14)4-5-20(27)26-9-6-16(13-26)12-19-22-21(29-24-19)17-7-10-28-11-8-17/h16-17H,4-13H2,1-3H3.
What are the key properties of 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 91905856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).