3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole

C15H16N4O3S — CID 126946494

IUPAC3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCC(n2cccn2)C1
InChIInChI=1S/C15H16N4O3S/c20-23(21,11-14-13-4-1-2-5-15(13)22-17-14)18-9-6-12(10-18)19-8-3-7-16-19/h1-5,7-8,12H,6,9-11H2
InChIKeyNETSGIJASIZPJW-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.80
Rot. Bonds4

About 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole

3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole (PubChem CID 126946494) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
PubChem CID126946494
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCC(n2cccn2)C1
InChIInChI=1S/C15H16N4O3S/c20-23(21,11-14-13-4-1-2-5-15(13)22-17-14)18-9-6-12(10-18)19-8-3-7-16-19/h1-5,7-8,12H,6,9-11H2
InChIKeyNETSGIJASIZPJW-UHFFFAOYSA-N
XLogP1.80
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole (CID 126946494) is 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1CCC(n2cccn2)C1.
What is the InChIKey of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is NETSGIJASIZPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-23(21,11-14-13-4-1-2-5-15(13)22-17-14)18-9-6-12(10-18)19-8-3-7-16-19/h1-5,7-8,12H,6,9-11H2.
What are the key properties of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 332.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 126946494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).