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

C9H15F2N3O4S — CID 106001554

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCCOCC(F)F)c1CO
InChIInChI=1S/C9H15F2N3O4S/c1-6-7(4-15)9(14-13-6)19(16,17)12-2-3-18-5-8(10)11/h8,12,15H,2-5H2,1H3,(H,13,14)
InChIKeyGIIMUGSWNCECAY-UHFFFAOYSA-N
MW299.30 g/mol
LogP-0.23
Rot. Bonds8

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

N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide (PubChem CID 106001554) has the molecular formula C9H15F2N3O4S and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
PubChem CID106001554
Molecular FormulaC9H15F2N3O4S
Molecular Weight299.30 g/mol
Exact Mass299.08
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCCOCC(F)F)c1CO
InChIInChI=1S/C9H15F2N3O4S/c1-6-7(4-15)9(14-13-6)19(16,17)12-2-3-18-5-8(10)11/h8,12,15H,2-5H2,1H3,(H,13,14)
InChIKeyGIIMUGSWNCECAY-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide (CID 106001554) is N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NCCOCC(F)F)c1CO.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
The InChIKey is GIIMUGSWNCECAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O4S/c1-6-7(4-15)9(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]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-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]-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106001554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).