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

C17H22N4O2S — CID 58158736

IUPACN',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc2c(c1)CC=C2)N1CC(CC)C=N1
InChIInChI=1S/C17H22N4O2S/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/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,18,20)
InChIKeyRXDBTAAXTRYUDN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.24
Rot. Bonds4

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

N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 58158736) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID58158736
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc2c(c1)CC=C2)N1CC(CC)C=N1
InChIInChI=1S/C17H22N4O2S/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/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,18,20)
InChIKeyRXDBTAAXTRYUDN-UHFFFAOYSA-N
XLogP2.24
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.24
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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Related Compounds

N',4-diethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593646
N',4-diethyl-N-naphthalen-2-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593647
N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595280
N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595668
N',4-diethyl-N-(3-methylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595669
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 59339318
N',4-diethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 59339331
N',4-diethyl-N-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 59339379
4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 143647185
N',4-diethyl-N-(3-fluoro-5-methylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 163570553
N-[(6-bromo-2,3-dihydro-1H-inden-5-yl)sulfonyl]-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 58158677
N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 58158690

Frequently Asked Questions

What is the IUPAC name of N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide (CID 58158736) is N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc2c(c1)CC=C2)N1CC(CC)C=N1.
What is the InChIKey of N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is RXDBTAAXTRYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/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/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,18,20).
What are the key properties of N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide?
N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 346.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-diethyl-N-(3H-inden-5-ylsulfonyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 58158736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).