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

C20H24N4O2S — CID 59339436

IUPACN',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(-c2ccccc2)cc1)N1CC(CC)C=N1
InChIInChI=1S/C20H24N4O2S/c1-3-16-14-22-24(15-16)20(21-4-2)23-27(25,26)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-14,16H,3-4,15H2,1-2H3,(H,21,23)
InChIKeyDPQJWOKGZRTASS-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.34
Rot. Bonds5

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

N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 59339436) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID59339436
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(-c2ccccc2)cc1)N1CC(CC)C=N1
InChIInChI=1S/C20H24N4O2S/c1-3-16-14-22-24(15-16)20(21-4-2)23-27(25,26)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-14,16H,3-4,15H2,1-2H3,(H,21,23)
InChIKeyDPQJWOKGZRTASS-UHFFFAOYSA-N
XLogP3.34
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.34
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',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 59339436) is N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc(-c2ccccc2)cc1)N1CC(CC)C=N1.
What is the InChIKey of N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is DPQJWOKGZRTASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-16-14-22-24(15-16)20(21-4-2)23-27(25,26)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-14,16H,3-4,15H2,1-2H3,(H,21,23).
What are the key properties of N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 384.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-diethyl-N-(4-phenylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 59339436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).