N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C14H20N4O2S — CID 56595280

IUPACN-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1
InChIInChI=1S/C14H20N4O2S/c1-3-12-10-16-18(11-12)14(15-4-2)17-21(19,20)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,15,17)
InChIKeyVNEUIKGLJZGLRD-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.67
Rot. Bonds4

About N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56595280) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56595280
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1
InChIInChI=1S/C14H20N4O2S/c1-3-12-10-16-18(11-12)14(15-4-2)17-21(19,20)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,15,17)
InChIKeyVNEUIKGLJZGLRD-UHFFFAOYSA-N
XLogP1.67
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.67
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-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 56595280) is N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1.
What is the InChIKey of N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is VNEUIKGLJZGLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-12-10-16-18(11-12)14(15-4-2)17-21(19,20)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,15,17).
What are the key properties of N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 308.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).