N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide

C13H25N3O3S — CID 107818649

IUPACN-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1n[nH]c(C)c1CO
InChIInChI=1S/C13H25N3O3S/c1-4-6-7-11(5-2)8-14-20(18,19)13-12(9-17)10(3)15-16-13/h11,14,17H,4-9H2,1-3H3,(H,15,16)
InChIKeyFBWQVDZILJJADN-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.71
Rot. Bonds9

About N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide

N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide (PubChem CID 107818649) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
PubChem CID107818649
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1n[nH]c(C)c1CO
InChIInChI=1S/C13H25N3O3S/c1-4-6-7-11(5-2)8-14-20(18,19)13-12(9-17)10(3)15-16-13/h11,14,17H,4-9H2,1-3H3,(H,15,16)
InChIKeyFBWQVDZILJJADN-UHFFFAOYSA-N
XLogP1.71
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 115409012
4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 107819918
N-(2-ethoxypropyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 114135418
N-(2-ethylhexyl)-5-(hydroxymethyl)-1H-pyrrole-3-sulfonamide
CID 107818636
N-[(2R)-2-ethylhexyl]methanesulfonamide;molecular hydrogen
CID 145277328
N-(2-ethylhexyl)-2,4,6-trimethylbenzenesulfonamide
CID 5144200
N-(2-ethylhexyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 107818708
5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106059200
N-(2-ethylhexyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 19681666
N-(2-ethylhexyl)-4-(methanesulfonamido)benzenesulfonamide
CID 20769759
N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
CID 115409187
N-(2-cyclopropylpropan-2-yl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106001191

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
The IUPAC name of N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide (CID 107818649) is N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
The canonical SMILES for N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide is CCCCC(CC)CNS(=O)(=O)c1n[nH]c(C)c1CO.
What is the InChIKey of N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
The InChIKey is FBWQVDZILJJADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-4-6-7-11(5-2)8-14-20(18,19)13-12(9-17)10(3)15-16-13/h11,14,17H,4-9H2,1-3H3,(H,15,16).
What are the key properties of N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide?
N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide has a molecular weight of 303.43 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 107818649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).