N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride

C9H16ClF3N4O2S — CID 120707265

IUPACN-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cnn(CC(F)(F)F)c1.Cl
InChIInChI=1S/C9H15F3N4O2S.ClH/c1-13-3-2-4-15-19(17,18)8-5-14-16(6-8)7-9(10,11)12;/h5-6,13,15H,2-4,7H2,1H3;1H
InChIKeyXGAKBVIQFBEBMB-UHFFFAOYSA-N
MW336.77 g/mol
LogP0.75
Rot. Bonds7

About N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride

N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride (PubChem CID 120707265) has the molecular formula C9H16ClF3N4O2S and a molecular weight of 336.77 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
PubChem CID120707265
Molecular FormulaC9H16ClF3N4O2S
Molecular Weight336.77 g/mol
Exact Mass336.06
IUPAC NameN-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cnn(CC(F)(F)F)c1.Cl
InChIInChI=1S/C9H15F3N4O2S.ClH/c1-13-3-2-4-15-19(17,18)8-5-14-16(6-8)7-9(10,11)12;/h5-6,13,15H,2-4,7H2,1H3;1H
InChIKeyXGAKBVIQFBEBMB-UHFFFAOYSA-N
XLogP0.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
1-[3-(methylamino)propyl]-N-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 106077484
1-(2-aminoethyl)-N-(5,5,5-trifluoropentyl)pyrazole-4-sulfonamide
CID 115522912
N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106080429
1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018228
N-(2-amino-1-cyclopropylethyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120711275
N-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120707592
N-[2-(diethylamino)ethyl]-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106035138
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
4-[3-(methylamino)propylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119965025
1-(2-hydroxyethyl)-N-(7-methyloctyl)pyrazole-4-sulfonamide
CID 107818607
1-(2,2,2-trifluoroethyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-sulfonamide
CID 136532485

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride (CID 120707265) is N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride is CNCCCNS(=O)(=O)c1cnn(CC(F)(F)F)c1.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride?
The InChIKey is XGAKBVIQFBEBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2S.ClH/c1-13-3-2-4-15-19(17,18)8-5-14-16(6-8)7-9(10,11)12;/h5-6,13,15H,2-4,7H2,1H3;1H.
What are the key properties of N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride?
N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride has a molecular weight of 336.77 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 120707265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).