4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide

C15H19F3N4OS — CID 143647185

IUPAC4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\CC(F)(F)F)NS(=O)c2cccc(C)c2)C1
InChIInChI=1S/C15H19F3N4OS/c1-3-12-8-20-22(9-12)14(19-10-15(16,17)18)21-24(23)13-6-4-5-11(2)7-13/h4-8,12H,3,9-10H2,1-2H3,(H,19,21)
InChIKeyHSDWCPATRFKOGI-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.85
Rot. Bonds4

About 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide

4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 143647185) has the molecular formula C15H19F3N4OS and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID143647185
Molecular FormulaC15H19F3N4OS
Molecular Weight360.41 g/mol
Exact Mass360.12
IUPAC Name4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\CC(F)(F)F)NS(=O)c2cccc(C)c2)C1
InChIInChI=1S/C15H19F3N4OS/c1-3-12-8-20-22(9-12)14(19-10-15(16,17)18)21-24(23)13-6-4-5-11(2)7-13/h4-8,12H,3,9-10H2,1-2H3,(H,19,21)
InChIKeyHSDWCPATRFKOGI-UHFFFAOYSA-N
XLogP2.85
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 143647185) is 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide is CCC1C=NN(/C(=N\CC(F)(F)F)NS(=O)c2cccc(C)c2)C1.
What is the InChIKey of 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is HSDWCPATRFKOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4OS/c1-3-12-8-20-22(9-12)14(19-10-15(16,17)18)21-24(23)13-6-4-5-11(2)7-13/h4-8,12H,3,9-10H2,1-2H3,(H,19,21).
What are the key properties of 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 360.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3-methylphenyl)sulfinyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 143647185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).