3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide

C14H13F6N3O3S — CID 155948183

IUPAC3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F6N3O3S/c1-7-12(8(2)22-21-7)27(24,25)23-9-3-4-11(26-6-13(15,16)17)10(5-9)14(18,19)20/h3-5,23H,6H2,1-2H3,(H,21,22)
InChIKeyIKFPRBAAFRLAMT-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.79
Rot. Bonds5

About 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide (PubChem CID 155948183) has the molecular formula C14H13F6N3O3S and a molecular weight of 417.33 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
PubChem CID155948183
Molecular FormulaC14H13F6N3O3S
Molecular Weight417.33 g/mol
Exact Mass417.06
IUPAC Name3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F6N3O3S/c1-7-12(8(2)22-21-7)27(24,25)23-9-3-4-11(26-6-13(15,16)17)10(5-9)14(18,19)20/h3-5,23H,6H2,1-2H3,(H,21,22)
InChIKeyIKFPRBAAFRLAMT-UHFFFAOYSA-N
XLogP3.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide;hydrochloride
CID 126460275
N-(3-fluoro-4-propan-2-yloxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110777500
N-(3,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 26952341
N-(3-chloro-4-propan-2-yloxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 38943082
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530
N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]phenyl]-2,2,2-trifluoroacetamide
CID 112505341
N-(4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28785562
N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 866897
N-[4-(aminomethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28754462
N-[4-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43417190
3,5-dimethyl-N-[4-(3-methylbutylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985171
3,5-dimethyl-N-[4-(pentylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985276

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide (CID 155948183) is 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is IKFPRBAAFRLAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3O3S/c1-7-12(8(2)22-21-7)27(24,25)23-9-3-4-11(26-6-13(15,16)17)10(5-9)14(18,19)20/h3-5,23H,6H2,1-2H3,(H,21,22).
What are the key properties of 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 417.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 155948183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).