4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide

C9H14F3N3O2S — CID 83059274

IUPAC4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide
SMILESCN(Cc1cn[nH]c1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S/c1-15(7-8-5-13-14-6-8)18(16,17)4-2-3-9(10,11)12/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyDZVZQJTZUGDZJM-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.51
Rot. Bonds6

About 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide

4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide (PubChem CID 83059274) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide
PubChem CID83059274
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide
SMILESCN(Cc1cn[nH]c1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S/c1-15(7-8-5-13-14-6-8)18(16,17)4-2-3-9(10,11)12/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyDZVZQJTZUGDZJM-UHFFFAOYSA-N
XLogP1.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide (CID 83059274) is 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide is CN(Cc1cn[nH]c1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide?
The InChIKey is DZVZQJTZUGDZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-15(7-8-5-13-14-6-8)18(16,17)4-2-3-9(10,11)12/h5-6H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide has a molecular weight of 285.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 83059274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).