5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine

C12H13N3O3S — CID 117447698

IUPAC5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccccc2S(=O)(=O)C2COC2)[nH]n1
InChIInChI=1S/C12H13N3O3S/c13-12-5-10(14-15-12)9-3-1-2-4-11(9)19(16,17)8-6-18-7-8/h1-5,8H,6-7H2,(H3,13,14,15)
InChIKeyRCBSIKPXEXXBBV-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.83
Rot. Bonds3

About 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine

5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine (PubChem CID 117447698) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine
PubChem CID117447698
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccccc2S(=O)(=O)C2COC2)[nH]n1
InChIInChI=1S/C12H13N3O3S/c13-12-5-10(14-15-12)9-3-1-2-4-11(9)19(16,17)8-6-18-7-8/h1-5,8H,6-7H2,(H3,13,14,15)
InChIKeyRCBSIKPXEXXBBV-UHFFFAOYSA-N
XLogP0.83
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine (CID 117447698) is 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine is Nc1cc(-c2ccccc2S(=O)(=O)C2COC2)[nH]n1.
What is the InChIKey of 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine?
The InChIKey is RCBSIKPXEXXBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-12-5-10(14-15-12)9-3-1-2-4-11(9)19(16,17)8-6-18-7-8/h1-5,8H,6-7H2,(H3,13,14,15).
What are the key properties of 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine?
5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine has a molecular weight of 279.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxetan-3-ylsulfonyl)phenyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).