N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C9H18N4O2S — CID 28754341

IUPACN-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCCN
InChIInChI=1S/C9H18N4O2S/c1-7-9(8(2)13-12-7)16(14,15)11-6-4-3-5-10/h11H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyUWEGGDDUSNKGPI-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.04
Rot. Bonds6

About N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 28754341) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID28754341
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCCN
InChIInChI=1S/C9H18N4O2S/c1-7-9(8(2)13-12-7)16(14,15)11-6-4-3-5-10/h11H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyUWEGGDDUSNKGPI-UHFFFAOYSA-N
XLogP0.04
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 28754341) is N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is UWEGGDDUSNKGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-7-9(8(2)13-12-7)16(14,15)11-6-4-3-5-10/h11H,3-6,10H2,1-2H3,(H,12,13).
What are the key properties of N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 28754341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).