N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C17H24N4O2S — CID 58158726

IUPACN-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc2c(c1)CCC2)N1CC(CC)C=N1
InChIInChI=1S/C17H24N4O2S/c1-3-13-11-19-21(12-13)17(18-4-2)20-24(22,23)16-9-8-14-6-5-7-15(14)10-16/h8-11,13H,3-7,12H2,1-2H3,(H,18,20)
InChIKeyYOXLKYSAKVSSAH-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.16
Rot. Bonds4

About N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 58158726) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID58158726
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc2c(c1)CCC2)N1CC(CC)C=N1
InChIInChI=1S/C17H24N4O2S/c1-3-13-11-19-21(12-13)17(18-4-2)20-24(22,23)16-9-8-14-6-5-7-15(14)10-16/h8-11,13H,3-7,12H2,1-2H3,(H,18,20)
InChIKeyYOXLKYSAKVSSAH-UHFFFAOYSA-N
XLogP2.16
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 58158726) is N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc2c(c1)CCC2)N1CC(CC)C=N1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YOXLKYSAKVSSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-13-11-19-21(12-13)17(18-4-2)20-24(22,23)16-9-8-14-6-5-7-15(14)10-16/h8-11,13H,3-7,12H2,1-2H3,(H,18,20).
What are the key properties of N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 348.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 58158726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).