N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide

C13H17ClN4O2S — CID 56595404

IUPACN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\C)NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C13H17ClN4O2S/c1-3-10-8-16-18(9-10)13(15-2)17-21(19,20)12-6-4-5-11(14)7-12/h4-8,10H,3,9H2,1-2H3,(H,15,17)
InChIKeySNHKXOAXJXJUQK-UHFFFAOYSA-N
MW328.83 g/mol
LogP1.93
Rot. Bonds3

About N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide

N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56595404) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56595404
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC NameN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\C)NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C13H17ClN4O2S/c1-3-10-8-16-18(9-10)13(15-2)17-21(19,20)12-6-4-5-11(14)7-12/h4-8,10H,3,9H2,1-2H3,(H,15,17)
InChIKeySNHKXOAXJXJUQK-UHFFFAOYSA-N
XLogP1.93
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.93
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-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide (CID 56595404) is N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide is CCC1C=NN(/C(=N\C)NS(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is SNHKXOAXJXJUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-3-10-8-16-18(9-10)13(15-2)17-21(19,20)12-6-4-5-11(14)7-12/h4-8,10H,3,9H2,1-2H3,(H,15,17).
What are the key properties of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 328.83 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56595404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).