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

C9H15F2N3O4S — CID 106001528

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CO)c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C9H15F2N3O4S/c1-6-9(7(4-15)14-13-6)19(16,17)12-2-3-18-5-8(10)11/h8,12,15H,2-5H2,1H3,(H,13,14)
InChIKeyAAJHVFQVLLFGMK-UHFFFAOYSA-N
MW299.30 g/mol
LogP-0.23
Rot. Bonds8

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

N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 106001528) has the molecular formula C9H15F2N3O4S and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID106001528
Molecular FormulaC9H15F2N3O4S
Molecular Weight299.30 g/mol
Exact Mass299.08
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CO)c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C9H15F2N3O4S/c1-6-9(7(4-15)14-13-6)19(16,17)12-2-3-18-5-8(10)11/h8,12,15H,2-5H2,1H3,(H,13,14)
InChIKeyAAJHVFQVLLFGMK-UHFFFAOYSA-N
XLogP-0.23
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-0.23
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-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114133349
3-(hydroxymethyl)-5-methyl-N-(5-methylsulfanylpentyl)-1H-pyrazole-4-sulfonamide
CID 106002472
N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)benzenesulfonamide
CID 106001506
N-[2-(2,2-difluoroethoxy)ethyl]-5-(hydroxymethyl)-2-methylfuran-3-sulfonamide
CID 106001563
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106044308
N-(3-butoxypropyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
CID 106080380
N-(3-chloro-4-methoxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106245504
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 107451513
3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide
CID 106095133
N-[2-(2,2-difluoroethoxy)ethyl]-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 106001559
N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106091929
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(2-methoxyethoxy)acetamide
CID 108574816

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide (CID 106001528) is N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]nc(CO)c1S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is AAJHVFQVLLFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O4S/c1-6-9(7(4-15)14-13-6)19(16,17)12-2-3-18-5-8(10)11/h8,12,15H,2-5H2,1H3,(H,13,14).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
N-[2-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 299.30 g/mol, XLogP of -0.23, 8 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]-3-(hydroxymethyl)-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106001528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).