3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride

C11H8ClN3O3S — CID 178167077

IUPAC3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride
SMILESCn1cc(-c2noc3ccc(S(=O)(=O)Cl)cc23)cn1
InChIInChI=1S/C11H8ClN3O3S/c1-15-6-7(5-13-15)11-9-4-8(19(12,16)17)2-3-10(9)18-14-11/h2-6H,1H3
InChIKeyHWTWYAKMMDUTOI-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.16
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride

3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride (PubChem CID 178167077) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride
PubChem CID178167077
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride
SMILESCn1cc(-c2noc3ccc(S(=O)(=O)Cl)cc23)cn1
InChIInChI=1S/C11H8ClN3O3S/c1-15-6-7(5-13-15)11-9-4-8(19(12,16)17)2-3-10(9)18-14-11/h2-6H,1H3
InChIKeyHWTWYAKMMDUTOI-UHFFFAOYSA-N
XLogP2.16
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride (CID 178167077) is 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride is Cn1cc(-c2noc3ccc(S(=O)(=O)Cl)cc23)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride?
The InChIKey is HWTWYAKMMDUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c1-15-6-7(5-13-15)11-9-4-8(19(12,16)17)2-3-10(9)18-14-11/h2-6H,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride?
3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride has a molecular weight of 297.72 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride is sourced from PubChem (CID 178167077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).