3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole

C12H17N3O — CID 90437226

IUPAC3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
SMILESC1=CCN(c2ccn(C3CCCCO3)n2)C1
InChIInChI=1S/C12H17N3O/c1-4-10-16-12(5-1)15-9-6-11(13-15)14-7-2-3-8-14/h2-3,6,9,12H,1,4-5,7-8,10H2
InChIKeyJYALKQFVDVHHBW-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.96
Rot. Bonds2

About 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole

3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole (PubChem CID 90437226) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
PubChem CID90437226
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
SMILESC1=CCN(c2ccn(C3CCCCO3)n2)C1
InChIInChI=1S/C12H17N3O/c1-4-10-16-12(5-1)15-9-6-11(13-15)14-7-2-3-8-14/h2-3,6,9,12H,1,4-5,7-8,10H2
InChIKeyJYALKQFVDVHHBW-UHFFFAOYSA-N
XLogP1.96
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole (CID 90437226) is 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole is C1=CCN(c2ccn(C3CCCCO3)n2)C1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole?
The InChIKey is JYALKQFVDVHHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-4-10-16-12(5-1)15-9-6-11(13-15)14-7-2-3-8-14/h2-3,6,9,12H,1,4-5,7-8,10H2.
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole?
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole has a molecular weight of 219.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 90437226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).