2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C13H17N3O — CID 86684050

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C)n1-c1cc2n(n1)CCOC2C
InChIInChI=1S/C13H17N3O/c1-9-4-5-10(2)16(9)13-8-12-11(3)17-7-6-15(12)14-13/h4-5,8,11H,6-7H2,1-3H3
InChIKeyAHXUAJWPQUJABV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.38
Rot. Bonds1

About 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 86684050) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID86684050
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C)n1-c1cc2n(n1)CCOC2C
InChIInChI=1S/C13H17N3O/c1-9-4-5-10(2)16(9)13-8-12-11(3)17-7-6-15(12)14-13/h4-5,8,11H,6-7H2,1-3H3
InChIKeyAHXUAJWPQUJABV-UHFFFAOYSA-N
XLogP2.38
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 86684050) is 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is Cc1ccc(C)n1-c1cc2n(n1)CCOC2C.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is AHXUAJWPQUJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-5-10(2)16(9)13-8-12-11(3)17-7-6-15(12)14-13/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 231.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 86684050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).