4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C17H22N6O3S — CID 22208364

IUPAC4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCCn1ncc(CN2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C
InChIInChI=1S/C17H22N6O3S/c1-3-23-13(2)14(11-18-23)12-21-7-9-22(10-8-21)27(24,25)16-6-4-5-15-17(16)20-26-19-15/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyMDNIPEXNAZKTKX-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.25
Rot. Bonds5

About 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 22208364) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID22208364
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCCn1ncc(CN2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C
InChIInChI=1S/C17H22N6O3S/c1-3-23-13(2)14(11-18-23)12-21-7-9-22(10-8-21)27(24,25)16-6-4-5-15-17(16)20-26-19-15/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyMDNIPEXNAZKTKX-UHFFFAOYSA-N
XLogP1.25
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 22208364) is 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is CCn1ncc(CN2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C.
What is the InChIKey of 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is MDNIPEXNAZKTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-3-23-13(2)14(11-18-23)12-21-7-9-22(10-8-21)27(24,25)16-6-4-5-15-17(16)20-26-19-15/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 390.47 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 22208364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).