N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C14H17F3N4O2S — CID 59339450

IUPACN',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cc(F)c(F)cc1F)N1CC(CC)C=N1
InChIInChI=1S/C14H17F3N4O2S/c1-3-9-7-19-21(8-9)14(18-4-2)20-24(22,23)13-6-11(16)10(15)5-12(13)17/h5-7,9H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyYGFBTAMBYOSSCL-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.09
Rot. Bonds4

About N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 59339450) has the molecular formula C14H17F3N4O2S and a molecular weight of 362.38 g/mol. Its IUPAC name is N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID59339450
Molecular FormulaC14H17F3N4O2S
Molecular Weight362.38 g/mol
Exact Mass362.10
IUPAC NameN',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cc(F)c(F)cc1F)N1CC(CC)C=N1
InChIInChI=1S/C14H17F3N4O2S/c1-3-9-7-19-21(8-9)14(18-4-2)20-24(22,23)13-6-11(16)10(15)5-12(13)17/h5-7,9H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyYGFBTAMBYOSSCL-UHFFFAOYSA-N
XLogP2.09
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 59339450) is N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cc(F)c(F)cc1F)N1CC(CC)C=N1.
What is the InChIKey of N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YGFBTAMBYOSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2S/c1-3-9-7-19-21(8-9)14(18-4-2)20-24(22,23)13-6-11(16)10(15)5-12(13)17/h5-7,9H,3-4,8H2,1-2H3,(H,18,20).
What are the key properties of N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
N',4-diethyl-N-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 362.38 g/mol, XLogP of 2.09, 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-(2,4,5-trifluorophenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 59339450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).