3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C17H24N4O — CID 46990896

IUPAC3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESC=CCn1cc(CN2CCCC2c2c(C)noc2C)c(C)n1
InChIInChI=1S/C17H24N4O/c1-5-8-21-11-15(12(2)18-21)10-20-9-6-7-16(20)17-13(3)19-22-14(17)4/h5,11,16H,1,6-10H2,2-4H3
InChIKeyAELBTAPUUFHNNP-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.32
Rot. Bonds5

About 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 46990896) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID46990896
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESC=CCn1cc(CN2CCCC2c2c(C)noc2C)c(C)n1
InChIInChI=1S/C17H24N4O/c1-5-8-21-11-15(12(2)18-21)10-20-9-6-7-16(20)17-13(3)19-22-14(17)4/h5,11,16H,1,6-10H2,2-4H3
InChIKeyAELBTAPUUFHNNP-UHFFFAOYSA-N
XLogP3.32
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 46990896) is 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is C=CCn1cc(CN2CCCC2c2c(C)noc2C)c(C)n1.
What is the InChIKey of 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is AELBTAPUUFHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-5-8-21-11-15(12(2)18-21)10-20-9-6-7-16(20)17-13(3)19-22-14(17)4/h5,11,16H,1,6-10H2,2-4H3.
What are the key properties of 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 300.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 46990896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).