N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C15H19F3N4O2S — CID 56595668

IUPACN',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1
InChIInChI=1S/C15H19F3N4O2S/c1-3-11-9-20-22(10-11)14(19-4-2)21-25(23,24)13-7-5-6-12(8-13)15(16,17)18/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)
InChIKeyMUXQJHWPMFQURI-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.69
Rot. Bonds4

About N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56595668) has the molecular formula C15H19F3N4O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56595668
Molecular FormulaC15H19F3N4O2S
Molecular Weight376.40 g/mol
Exact Mass376.12
IUPAC NameN',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1
InChIInChI=1S/C15H19F3N4O2S/c1-3-11-9-20-22(10-11)14(19-4-2)21-25(23,24)13-7-5-6-12(8-13)15(16,17)18/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)
InChIKeyMUXQJHWPMFQURI-UHFFFAOYSA-N
XLogP2.69
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.69
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-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 56595668) is N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1.
What is the InChIKey of N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is MUXQJHWPMFQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2S/c1-3-11-9-20-22(10-11)14(19-4-2)21-25(23,24)13-7-5-6-12(8-13)15(16,17)18/h5-9,11H,3-4,10H2,1-2H3,(H,19,21).
What are the key properties of N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 376.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-diethyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56595668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).