1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide

C13H14F3N3O3S — CID 126825987

IUPAC1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1cnn(Cc2cc(O)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H14F3N3O3S/c1-18(2)23(21,22)12-6-17-19(8-12)7-9-3-10(13(14,15)16)5-11(20)4-9/h3-6,8,20H,7H2,1-2H3
InChIKeyIZJCSFNLTYVIHG-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.91
Rot. Bonds4

About 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide

1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide (PubChem CID 126825987) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide
PubChem CID126825987
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1cnn(Cc2cc(O)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H14F3N3O3S/c1-18(2)23(21,22)12-6-17-19(8-12)7-9-3-10(13(14,15)16)5-11(20)4-9/h3-6,8,20H,7H2,1-2H3
InChIKeyIZJCSFNLTYVIHG-UHFFFAOYSA-N
XLogP1.91
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide (CID 126825987) is 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide is CN(C)S(=O)(=O)c1cnn(Cc2cc(O)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide?
The InChIKey is IZJCSFNLTYVIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-18(2)23(21,22)12-6-17-19(8-12)7-9-3-10(13(14,15)16)5-11(20)4-9/h3-6,8,20H,7H2,1-2H3.
What are the key properties of 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide?
1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide has a molecular weight of 349.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 126825987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).