1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide

C13H26N4O3S — CID 106054114

IUPAC1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1c(C)nn(CCCN)c1C
InChIInChI=1S/C13H26N4O3S/c1-11-13(12(2)17(16-11)9-6-7-14)21(18,19)15-8-4-5-10-20-3/h15H,4-10,14H2,1-3H3
InChIKeyGBPPRFLSNSJHSW-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.55
Rot. Bonds10

About 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide

1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 106054114) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID106054114
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1c(C)nn(CCCN)c1C
InChIInChI=1S/C13H26N4O3S/c1-11-13(12(2)17(16-11)9-6-7-14)21(18,19)15-8-4-5-10-20-3/h15H,4-10,14H2,1-3H3
InChIKeyGBPPRFLSNSJHSW-UHFFFAOYSA-N
XLogP0.55
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 104648864
1-(2-aminoethyl)-N-(3-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106050761
1-(2-aminoethyl)-N-(2-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106079977
1-(2-aminoethyl)-N-(cyclopentylmethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106026848
1-(2-hydroxyethyl)-3,5-dimethyl-N-(5-methylsulfanylpentyl)pyrazole-4-sulfonamide
CID 106002480
N-(2-fluoroethyl)-3,5-dimethyl-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 114267232
4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 79785419
N-[2-(2-methoxyethylamino)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 83040038
N-(5-methoxypentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914904
1-(3-aminopropyl)-3,5-dimethyl-N-(2-methyloxolan-3-yl)pyrazole-4-sulfonamide
CID 106076320
2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103171397
N-(4-methoxybutan-2-yl)-3,5-dimethyl-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106067618

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 106054114) is 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide is COCCCCNS(=O)(=O)c1c(C)nn(CCCN)c1C.
What is the InChIKey of 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is GBPPRFLSNSJHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-11-13(12(2)17(16-11)9-6-7-14)21(18,19)15-8-4-5-10-20-3/h15H,4-10,14H2,1-3H3.
What are the key properties of 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide?
1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-N-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 106054114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).