5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide

C12H24N4O2S2 — CID 106077898

IUPAC5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
SMILESCSC(C)CNS(=O)(=O)c1c(CNC(C)C)n[nH]c1C
InChIInChI=1S/C12H24N4O2S2/c1-8(2)13-7-11-12(10(4)15-16-11)20(17,18)14-6-9(3)19-5/h8-9,13-14H,6-7H2,1-5H3,(H,15,16)
InChIKeyHTZRPZKDFGCVSU-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.25
Rot. Bonds8

About 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide

5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 106077898) has the molecular formula C12H24N4O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
PubChem CID106077898
Molecular FormulaC12H24N4O2S2
Molecular Weight320.48 g/mol
Exact Mass320.13
IUPAC Name5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
SMILESCSC(C)CNS(=O)(=O)c1c(CNC(C)C)n[nH]c1C
InChIInChI=1S/C12H24N4O2S2/c1-8(2)13-7-11-12(10(4)15-16-11)20(17,18)14-6-9(3)19-5/h8-9,13-14H,6-7H2,1-5H3,(H,15,16)
InChIKeyHTZRPZKDFGCVSU-UHFFFAOYSA-N
XLogP1.25
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(ethylaminomethyl)-5-methyl-N-(2-methyl-3-methylsulfanylpropyl)-1H-pyrazole-4-sulfonamide
CID 106064926
N-(1-methoxypropan-2-yl)-5-methyl-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
CID 106057161
5-methyl-3-(methylaminomethyl)-N-(2-pyrrolidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 106073068
3,5-dimethyl-N-(3-methylsulfanylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901933
5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
CID 106072521
3-[(cyclopropylamino)methyl]-N-(2-methoxypropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 102701655
3-(ethylaminomethyl)-5-methyl-N-(1-methylsulfanylpropan-2-yl)-1H-pyrazole-4-sulfonamide
CID 106079848
5-methyl-3-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 106093156
N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 120664979
N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
CID 115409187
3-(ethylaminomethyl)-5-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 106093372
3-(aminomethyl)-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-1H-pyrazole-4-sulfonamide
CID 106095133

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide (CID 106077898) is 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide is CSC(C)CNS(=O)(=O)c1c(CNC(C)C)n[nH]c1C.
What is the InChIKey of 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is HTZRPZKDFGCVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2/c1-8(2)13-7-11-12(10(4)15-16-11)20(17,18)14-6-9(3)19-5/h8-9,13-14H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 320.48 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106077898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).