N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen

C13H23F3N4O3S — CID 144872973

IUPACN,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen
SMILESCN(/C=C/CNCOC(C)(C)C(F)(F)F)S(=O)(=O)c1ccnn1C.[H][H]
InChIInChI=1S/C13H21F3N4O3S.H2/c1-12(2,13(14,15)16)23-10-17-7-5-9-19(3)24(21,22)11-6-8-18-20(11)4;/h5-6,8-9,17H,7,10H2,1-4H3;1H/b9-5+;
InChIKeyVLBTYFKYUKYIRF-SZKNIZGXSA-N
MW372.41 g/mol
LogP1.70
Rot. Bonds8

About N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen

N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen (PubChem CID 144872973) has the molecular formula C13H23F3N4O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen.

Molecular Properties

Compound NameN,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen
PubChem CID144872973
Molecular FormulaC13H23F3N4O3S
Molecular Weight372.41 g/mol
Exact Mass372.14
IUPAC NameN,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen
SMILESCN(/C=C/CNCOC(C)(C)C(F)(F)F)S(=O)(=O)c1ccnn1C.[H][H]
InChIInChI=1S/C13H21F3N4O3S.H2/c1-12(2,13(14,15)16)23-10-17-7-5-9-19(3)24(21,22)11-6-8-18-20(11)4;/h5-6,8-9,17H,7,10H2,1-4H3;1H/b9-5+;
InChIKeyVLBTYFKYUKYIRF-SZKNIZGXSA-N
XLogP1.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen?
The IUPAC name of N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen (CID 144872973) is N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen.
What is the SMILES notation for N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen?
The canonical SMILES for N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen is CN(/C=C/CNCOC(C)(C)C(F)(F)F)S(=O)(=O)c1ccnn1C.[H][H].
What is the InChIKey of N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen?
The InChIKey is VLBTYFKYUKYIRF-SZKNIZGXSA-N. The full InChI is InChI=1S/C13H21F3N4O3S.H2/c1-12(2,13(14,15)16)23-10-17-7-5-9-19(3)24(21,22)11-6-8-18-20(11)4;/h5-6,8-9,17H,7,10H2,1-4H3;1H/b9-5+;.
What are the key properties of N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen?
N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen has a molecular weight of 372.41 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(E)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethylamino]prop-1-enyl]pyrazole-3-sulfonamide;molecular hydrogen is sourced from PubChem (CID 144872973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).