N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide

C9H14F3N3O2S — CID 47268117

IUPACN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H14F3N3O2S/c1-7(2)5-15(6-9(10,11)12)18(16,17)8-3-13-14-4-8/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyBNKHZIVCUIDMFQ-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.62
Rot. Bonds5

About N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide

N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 47268117) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
PubChem CID47268117
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H14F3N3O2S/c1-7(2)5-15(6-9(10,11)12)18(16,17)8-3-13-14-4-8/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyBNKHZIVCUIDMFQ-UHFFFAOYSA-N
XLogP1.62
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (CID 47268117) is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is CC(C)CN(CC(F)(F)F)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is BNKHZIVCUIDMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-7(2)5-15(6-9(10,11)12)18(16,17)8-3-13-14-4-8/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 285.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 47268117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).