5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide

C11H16F3N5O2S — CID 88748329

IUPAC5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide
SMILESNC(=O)CCCCn1ccc(N(S)C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N5O2S/c12-11(13,14)7-16-10(21)19(22)9-4-6-18(17-9)5-2-1-3-8(15)20/h4,6,22H,1-3,5,7H2,(H2,15,20)(H,16,21)
InChIKeyAVZZEURLFDXKOC-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.46
Rot. Bonds7

About 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide

5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide (PubChem CID 88748329) has the molecular formula C11H16F3N5O2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide.

Molecular Properties

Compound Name5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide
PubChem CID88748329
Molecular FormulaC11H16F3N5O2S
Molecular Weight339.34 g/mol
Exact Mass339.10
IUPAC Name5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide
SMILESNC(=O)CCCCn1ccc(N(S)C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N5O2S/c12-11(13,14)7-16-10(21)19(22)9-4-6-18(17-9)5-2-1-3-8(15)20/h4,6,22H,1-3,5,7H2,(H2,15,20)(H,16,21)
InChIKeyAVZZEURLFDXKOC-UHFFFAOYSA-N
XLogP1.46
TPSA93.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide?
The IUPAC name of 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide (CID 88748329) is 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide.
What is the SMILES notation for 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide?
The canonical SMILES for 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide is NC(=O)CCCCn1ccc(N(S)C(=O)NCC(F)(F)F)n1.
What is the InChIKey of 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide?
The InChIKey is AVZZEURLFDXKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2S/c12-11(13,14)7-16-10(21)19(22)9-4-6-18(17-9)5-2-1-3-8(15)20/h4,6,22H,1-3,5,7H2,(H2,15,20)(H,16,21).
What are the key properties of 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide?
5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide has a molecular weight of 339.34 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanamide is sourced from PubChem (CID 88748329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).