3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine

C9H13N3O2 — CID 141169619

IUPAC3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine
SMILESCc1nn(C)cc1C1=NOCC(C)O1
InChIInChI=1S/C9H13N3O2/c1-6-5-13-11-9(14-6)8-4-12(3)10-7(8)2/h4,6H,5H2,1-3H3
InChIKeyCXUNFMQFJAAZIA-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.83
Rot. Bonds1

About 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine

3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine (PubChem CID 141169619) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine
PubChem CID141169619
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine
SMILESCc1nn(C)cc1C1=NOCC(C)O1
InChIInChI=1S/C9H13N3O2/c1-6-5-13-11-9(14-6)8-4-12(3)10-7(8)2/h4,6H,5H2,1-3H3
InChIKeyCXUNFMQFJAAZIA-UHFFFAOYSA-N
XLogP0.83
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine (CID 141169619) is 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine is Cc1nn(C)cc1C1=NOCC(C)O1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine?
The InChIKey is CXUNFMQFJAAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-5-13-11-9(14-6)8-4-12(3)10-7(8)2/h4,6H,5H2,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine?
3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine has a molecular weight of 195.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-5,6-dihydro-1,4,2-dioxazine is sourced from PubChem (CID 141169619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).