3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide

C10H17F3N4O3S — CID 63824958

IUPAC3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCCOCC(F)(F)F)c(N)n1
InChIInChI=1S/C10H17F3N4O3S/c1-2-4-17-6-8(9(14)16-17)21(18,19)15-3-5-20-7-10(11,12)13/h6,15H,2-5,7H2,1H3,(H2,14,16)
InChIKeyQJNMZPXJZJLJMN-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.73
Rot. Bonds8

About 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide

3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (PubChem CID 63824958) has the molecular formula C10H17F3N4O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
PubChem CID63824958
Molecular FormulaC10H17F3N4O3S
Molecular Weight330.33 g/mol
Exact Mass330.10
IUPAC Name3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCCOCC(F)(F)F)c(N)n1
InChIInChI=1S/C10H17F3N4O3S/c1-2-4-17-6-8(9(14)16-17)21(18,19)15-3-5-20-7-10(11,12)13/h6,15H,2-5,7H2,1H3,(H2,14,16)
InChIKeyQJNMZPXJZJLJMN-UHFFFAOYSA-N
XLogP0.73
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (CID 63824958) is 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is CCCn1cc(S(=O)(=O)NCCOCC(F)(F)F)c(N)n1.
What is the InChIKey of 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The InChIKey is QJNMZPXJZJLJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O3S/c1-2-4-17-6-8(9(14)16-17)21(18,19)15-3-5-20-7-10(11,12)13/h6,15H,2-5,7H2,1H3,(H2,14,16).
What are the key properties of 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide has a molecular weight of 330.33 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 63824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).