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

C10H18F2N4O3S — CID 106091832

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
SMILESCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C10H18F2N4O3S/c1-7-10(8(5-13-2)16-15-7)20(17,18)14-3-4-19-6-9(11)12/h9,13-14H,3-6H2,1-2H3,(H,15,16)
InChIKeyVWMGWCPYBWHIOB-UHFFFAOYSA-N
MW312.34 g/mol
LogP-0.00
Rot. Bonds9

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

N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 106091832) has the molecular formula C10H18F2N4O3S and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
PubChem CID106091832
Molecular FormulaC10H18F2N4O3S
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
SMILESCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C10H18F2N4O3S/c1-7-10(8(5-13-2)16-15-7)20(17,18)14-3-4-19-6-9(11)12/h9,13-14H,3-6H2,1-2H3,(H,15,16)
InChIKeyVWMGWCPYBWHIOB-UHFFFAOYSA-N
XLogP-0.00
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-0.00
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 N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide (CID 106091832) is N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide is CNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is VWMGWCPYBWHIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O3S/c1-7-10(8(5-13-2)16-15-7)20(17,18)14-3-4-19-6-9(11)12/h9,13-14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide?
N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 312.34 g/mol, XLogP of -0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106091832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).