2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C15H17N3O4S — CID 139007735

IUPAC2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCOc3ccc(S(C)(=O)=O)cc32)c1
InChIInChI=1S/C15H17N3O4S/c1-11-8-16-17(9-11)10-15(19)18-5-6-22-14-4-3-12(7-13(14)18)23(2,20)21/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyINWRKGLQUUYPKG-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.02
Rot. Bonds3

About 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 139007735) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID139007735
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCOc3ccc(S(C)(=O)=O)cc32)c1
InChIInChI=1S/C15H17N3O4S/c1-11-8-16-17(9-11)10-15(19)18-5-6-22-14-4-3-12(7-13(14)18)23(2,20)21/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyINWRKGLQUUYPKG-UHFFFAOYSA-N
XLogP1.02
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 139007735) is 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1cnn(CC(=O)N2CCOc3ccc(S(C)(=O)=O)cc32)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is INWRKGLQUUYPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-8-16-17(9-11)10-15(19)18-5-6-22-14-4-3-12(7-13(14)18)23(2,20)21/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 335.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 139007735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).