5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide

C10H17F3N4O3S — CID 106064608

IUPAC5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
SMILESCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O3S/c1-7-9(8(5-14-2)17-16-7)21(18,19)15-3-4-20-6-10(11,12)13/h14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyOWPTUXSLCHRLBA-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.29
Rot. Bonds8

About 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide

5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide (PubChem CID 106064608) has the molecular formula C10H17F3N4O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
PubChem CID106064608
Molecular FormulaC10H17F3N4O3S
Molecular Weight330.33 g/mol
Exact Mass330.10
IUPAC Name5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
SMILESCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O3S/c1-7-9(8(5-14-2)17-16-7)21(18,19)15-3-4-20-6-10(11,12)13/h14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyOWPTUXSLCHRLBA-UHFFFAOYSA-N
XLogP0.29
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60959810
3,5-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60959934
3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
CID 63832487
N,3,5-trimethyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-sulfonamide
CID 65530657
N,5-dimethyl-3-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65772816
N,5-dimethyl-3-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65773006
3-(aminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65773970
N,5-dimethyl-3-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774920
3-(ethylaminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774921
3-[(cyclopropylamino)methyl]-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774928
5-methyl-3-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65784243
3-(aminomethyl)-N-ethyl-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65784409

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide (CID 106064608) is 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide is CNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is OWPTUXSLCHRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O3S/c1-7-9(8(5-14-2)17-16-7)21(18,19)15-3-4-20-6-10(11,12)13/h14-15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 330.33 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106064608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).