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

C15H21ClN4O2S — CID 56595403

IUPACN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIInChI=1S/C15H21ClN4O2S/c1-3-8-17-15(20-11-12(4-2)10-18-20)19-23(21,22)14-7-5-6-13(16)9-14/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,17,19)
InChIKeyILAOCYKAWDFLKV-UHFFFAOYSA-N
MW356.88 g/mol
LogP2.71
Rot. Bonds5

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

N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56595403) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56595403
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC NameN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIInChI=1S/C15H21ClN4O2S/c1-3-8-17-15(20-11-12(4-2)10-18-20)19-23(21,22)14-7-5-6-13(16)9-14/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,17,19)
InChIKeyILAOCYKAWDFLKV-UHFFFAOYSA-N
XLogP2.71
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.71
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'-propyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide (CID 56595403) is N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide is CCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is ILAOCYKAWDFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S/c1-3-8-17-15(20-11-12(4-2)10-18-20)19-23(21,22)14-7-5-6-13(16)9-14/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,17,19).
What are the key properties of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 356.88 g/mol, XLogP of 2.71, 5 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'-propyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56595403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).