N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide

C12H22F2N4O2S — CID 115409299

IUPACN-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCNCCCn1nc(C)c(S(=O)(=O)NCC(F)F)c1C
InChIInChI=1S/C12H22F2N4O2S/c1-4-15-6-5-7-18-10(3)12(9(2)17-18)21(19,20)16-8-11(13)14/h11,15-16H,4-8H2,1-3H3
InChIKeyVMSUWYXQPIBMND-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.04
Rot. Bonds9

About N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide

N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 115409299) has the molecular formula C12H22F2N4O2S and a molecular weight of 324.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID115409299
Molecular FormulaC12H22F2N4O2S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC NameN-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCNCCCn1nc(C)c(S(=O)(=O)NCC(F)F)c1C
InChIInChI=1S/C12H22F2N4O2S/c1-4-15-6-5-7-18-10(3)12(9(2)17-18)21(19,20)16-8-11(13)14/h11,15-16H,4-8H2,1-3H3
InChIKeyVMSUWYXQPIBMND-UHFFFAOYSA-N
XLogP1.04
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 115409002
1-[3-(ethylamino)propyl]-N',N',3,5-tetramethylpyrazole-4-sulfonohydrazide
CID 106074873
N-[2-(ethylamino)ethyl]-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120708800
1-[2-(ethylamino)ethyl]-3,5-dimethyl-N-(3-methylbutan-2-yl)pyrazole-4-sulfonamide
CID 106030085
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 19582943
N-(2-fluoroethyl)-3,5-dimethyl-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 114267232
N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120713898
1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106054114
N-(2-ethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 115613419
1-(2-aminoethyl)-N-(3-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106050761
ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
CID 96997249
1-(2-hydroxyethyl)-3,5-dimethyl-N-(5-methylsulfanylpentyl)pyrazole-4-sulfonamide
CID 106002480

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 115409299) is N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide is CCNCCCn1nc(C)c(S(=O)(=O)NCC(F)F)c1C.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is VMSUWYXQPIBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N4O2S/c1-4-15-6-5-7-18-10(3)12(9(2)17-18)21(19,20)16-8-11(13)14/h11,15-16H,4-8H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide?
N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 324.40 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[3-(ethylamino)propyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 115409299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).