3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C16H17F3N4O5S2 — CID 166425022

IUPAC3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1[nH]ncc1-c1ccncc1
InChIInChI=1S/C14H16N4O3S2.C2HF3O2/c19-12(20)3-7-22-23-8-6-16-14(21)13-11(9-17-18-13)10-1-4-15-5-2-10;3-2(4,5)1(6)7/h1-2,4-5,9H,3,6-8H2,(H,16,21)(H,17,18)(H,19,20);(H,6,7)
InChIKeyUMIBRRZNDFQGJI-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.69
Rot. Bonds9

About 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166425022) has the molecular formula C16H17F3N4O5S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166425022
Molecular FormulaC16H17F3N4O5S2
Molecular Weight466.46 g/mol
Exact Mass466.06
IUPAC Name3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1[nH]ncc1-c1ccncc1
InChIInChI=1S/C14H16N4O3S2.C2HF3O2/c19-12(20)3-7-22-23-8-6-16-14(21)13-11(9-17-18-13)10-1-4-15-5-2-10;3-2(4,5)1(6)7/h1-2,4-5,9H,3,6-8H2,(H,16,21)(H,17,18)(H,19,20);(H,6,7)
InChIKeyUMIBRRZNDFQGJI-UHFFFAOYSA-N
XLogP2.69
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166425022) is 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1[nH]ncc1-c1ccncc1.
What is the InChIKey of 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UMIBRRZNDFQGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2.C2HF3O2/c19-12(20)3-7-22-23-8-6-16-14(21)13-11(9-17-18-13)10-1-4-15-5-2-10;3-2(4,5)1(6)7/h1-2,4-5,9H,3,6-8H2,(H,16,21)(H,17,18)(H,19,20);(H,6,7).
What are the key properties of 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166425022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).