N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C17H23BrN4O2S — CID 58158677

IUPACN-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cc2c(cc1Br)CCC2)N1CC(CC)C=N1
InChIInChI=1S/C17H23BrN4O2S/c1-3-12-10-20-22(11-12)17(19-4-2)21-25(23,24)16-9-14-7-5-6-13(14)8-15(16)18/h8-10,12H,3-7,11H2,1-2H3,(H,19,21)
InChIKeyKNYDNPHLJRXQDL-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.92
Rot. Bonds4

About N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 58158677) has the molecular formula C17H23BrN4O2S and a molecular weight of 427.37 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID58158677
Molecular FormulaC17H23BrN4O2S
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC NameN-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cc2c(cc1Br)CCC2)N1CC(CC)C=N1
InChIInChI=1S/C17H23BrN4O2S/c1-3-12-10-20-22(11-12)17(19-4-2)21-25(23,24)16-9-14-7-5-6-13(14)8-15(16)18/h8-10,12H,3-7,11H2,1-2H3,(H,19,21)
InChIKeyKNYDNPHLJRXQDL-UHFFFAOYSA-N
XLogP2.92
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.92
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-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 58158677) is N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cc2c(cc1Br)CCC2)N1CC(CC)C=N1.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is KNYDNPHLJRXQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2S/c1-3-12-10-20-22(11-12)17(19-4-2)21-25(23,24)16-9-14-7-5-6-13(14)8-15(16)18/h8-10,12H,3-7,11H2,1-2H3,(H,19,21).
What are the key properties of N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 427.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 58158677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).