4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

C9H15N3O3S — CID 70717296

IUPAC4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCCn1ccc(CN2CCOCS2(=O)=O)n1
InChIInChI=1S/C9H15N3O3S/c1-2-11-4-3-9(10-11)7-12-5-6-15-8-16(12,13)14/h3-4H,2,5-8H2,1H3
InChIKeyKOIMTHNWEOFTNI-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.02
Rot. Bonds3

About 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70717296) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70717296
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCCn1ccc(CN2CCOCS2(=O)=O)n1
InChIInChI=1S/C9H15N3O3S/c1-2-11-4-3-9(10-11)7-12-5-6-15-8-16(12,13)14/h3-4H,2,5-8H2,1H3
InChIKeyKOIMTHNWEOFTNI-UHFFFAOYSA-N
XLogP0.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide (CID 70717296) is 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide is CCn1ccc(CN2CCOCS2(=O)=O)n1.
What is the InChIKey of 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is KOIMTHNWEOFTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-2-11-4-3-9(10-11)7-12-5-6-15-8-16(12,13)14/h3-4H,2,5-8H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 245.30 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-3-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70717296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).