4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole

C11H9ClN4O3S — CID 6469374

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESCc1nn(S(=O)(=O)c2cccc3nonc23)c(C)c1Cl
InChIInChI=1S/C11H9ClN4O3S/c1-6-10(12)7(2)16(13-6)20(17,18)9-5-3-4-8-11(9)15-19-14-8/h3-5H,1-2H3
InChIKeyHQKBWFXVBIAKGI-UHFFFAOYSA-N
MW312.74 g/mol
LogP1.93
Rot. Bonds2

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole

4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole (PubChem CID 6469374) has the molecular formula C11H9ClN4O3S and a molecular weight of 312.74 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole
PubChem CID6469374
Molecular FormulaC11H9ClN4O3S
Molecular Weight312.74 g/mol
Exact Mass312.01
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESCc1nn(S(=O)(=O)c2cccc3nonc23)c(C)c1Cl
InChIInChI=1S/C11H9ClN4O3S/c1-6-10(12)7(2)16(13-6)20(17,18)9-5-3-4-8-11(9)15-19-14-8/h3-5H,1-2H3
InChIKeyHQKBWFXVBIAKGI-UHFFFAOYSA-N
XLogP1.93
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole (CID 6469374) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole is Cc1nn(S(=O)(=O)c2cccc3nonc23)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is HQKBWFXVBIAKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3S/c1-6-10(12)7(2)16(13-6)20(17,18)9-5-3-4-8-11(9)15-19-14-8/h3-5H,1-2H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 312.74 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 6469374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).