3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol

C13H19N3O4S — CID 154847747

IUPAC3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol
SMILESCn1nccc1C1(O)CN(S(=O)(=O)C2CC3CCC2O3)C1
InChIInChI=1S/C13H19N3O4S/c1-15-12(4-5-14-15)13(17)7-16(8-13)21(18,19)11-6-9-2-3-10(11)20-9/h4-5,9-11,17H,2-3,6-8H2,1H3
InChIKeyNCIMGRZLRQQXHZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.43
Rot. Bonds3

About 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol

3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol (PubChem CID 154847747) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol
PubChem CID154847747
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol
SMILESCn1nccc1C1(O)CN(S(=O)(=O)C2CC3CCC2O3)C1
InChIInChI=1S/C13H19N3O4S/c1-15-12(4-5-14-15)13(17)7-16(8-13)21(18,19)11-6-9-2-3-10(11)20-9/h4-5,9-11,17H,2-3,6-8H2,1H3
InChIKeyNCIMGRZLRQQXHZ-UHFFFAOYSA-N
XLogP-0.43
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol (CID 154847747) is 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol is Cn1nccc1C1(O)CN(S(=O)(=O)C2CC3CCC2O3)C1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol?
The InChIKey is NCIMGRZLRQQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-12(4-5-14-15)13(17)7-16(8-13)21(18,19)11-6-9-2-3-10(11)20-9/h4-5,9-11,17H,2-3,6-8H2,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol?
3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol has a molecular weight of 313.38 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-ylsulfonyl)azetidin-3-ol is sourced from PubChem (CID 154847747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).