N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide

C16H19N3O4S — CID 138000947

IUPACN-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NS(=O)(=O)Cc1ccc2c(c1)COC2
InChIInChI=1S/C16H19N3O4S/c1-3-15-14(7-19(2)17-15)16(20)18-24(21,22)10-11-4-5-12-8-23-9-13(12)6-11/h4-7H,3,8-10H2,1-2H3,(H,18,20)
InChIKeyDDLXZVFLZLWGFK-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.27
Rot. Bonds5

About N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide

N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 138000947) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID138000947
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NS(=O)(=O)Cc1ccc2c(c1)COC2
InChIInChI=1S/C16H19N3O4S/c1-3-15-14(7-19(2)17-15)16(20)18-24(21,22)10-11-4-5-12-8-23-9-13(12)6-11/h4-7H,3,8-10H2,1-2H3,(H,18,20)
InChIKeyDDLXZVFLZLWGFK-UHFFFAOYSA-N
XLogP1.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide (CID 138000947) is N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NS(=O)(=O)Cc1ccc2c(c1)COC2.
What is the InChIKey of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is DDLXZVFLZLWGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-15-14(7-19(2)17-15)16(20)18-24(21,22)10-11-4-5-12-8-23-9-13(12)6-11/h4-7H,3,8-10H2,1-2H3,(H,18,20).
What are the key properties of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138000947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).