N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

C13H26N4O3S — CID 81064184

IUPACN-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)N(C)CCOCC)n[nH]c1C
InChIInChI=1S/C13H26N4O3S/c1-5-7-14-10-12-11(3)15-16-13(12)21(18,19)17(4)8-9-20-6-2/h14H,5-10H2,1-4H3,(H,15,16)
InChIKeyMUNHGSYITOSFNW-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.87
Rot. Bonds10

About N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (PubChem CID 81064184) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
PubChem CID81064184
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC NameN-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)N(C)CCOCC)n[nH]c1C
InChIInChI=1S/C13H26N4O3S/c1-5-7-14-10-12-11(3)15-16-13(12)21(18,19)17(4)8-9-20-6-2/h14H,5-10H2,1-4H3,(H,15,16)
InChIKeyMUNHGSYITOSFNW-UHFFFAOYSA-N
XLogP0.87
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (CID 81064184) is N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is CCCNCc1c(S(=O)(=O)N(C)CCOCC)n[nH]c1C.
What is the InChIKey of N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is MUNHGSYITOSFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-5-7-14-10-12-11(3)15-16-13(12)21(18,19)17(4)8-9-20-6-2/h14H,5-10H2,1-4H3,(H,15,16).
What are the key properties of N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 81064184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).