5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide

C6H9F3N6O2S — CID 137000162

IUPAC5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cn[nH]c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H9F3N6O2S/c7-6(8,9)2-13-18(16,17)15-5-3(4(10)11)1-12-14-5/h1,13H,2H2,(H3,10,11)(H2,12,14,15)
InChIKeyABIPVDUHDXUBTM-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.50
Rot. Bonds5

About 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide

5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide (PubChem CID 137000162) has the molecular formula C6H9F3N6O2S and a molecular weight of 286.24 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide
PubChem CID137000162
Molecular FormulaC6H9F3N6O2S
Molecular Weight286.24 g/mol
Exact Mass286.05
IUPAC Name5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cn[nH]c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H9F3N6O2S/c7-6(8,9)2-13-18(16,17)15-5-3(4(10)11)1-12-14-5/h1,13H,2H2,(H3,10,11)(H2,12,14,15)
InChIKeyABIPVDUHDXUBTM-UHFFFAOYSA-N
XLogP-0.50
TPSA136.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
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 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide?
The IUPAC name of 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide (CID 137000162) is 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide?
The canonical SMILES for 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide is [H]/N=C(\N)c1cn[nH]c1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide?
The InChIKey is ABIPVDUHDXUBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N6O2S/c7-6(8,9)2-13-18(16,17)15-5-3(4(10)11)1-12-14-5/h1,13H,2H2,(H3,10,11)(H2,12,14,15).
What are the key properties of 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide?
5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide has a molecular weight of 286.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethylsulfamoylamino)-1H-pyrazole-4-carboximidamide is sourced from PubChem (CID 137000162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).