3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C18H19ClF3N3O5S2 — CID 166422389

IUPAC3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCSSCCC(=O)O)nn1-c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18ClN3O3S2.C2HF3O2/c1-11-10-13(19-20(11)14-5-3-2-4-12(14)17)16(23)18-7-9-25-24-8-6-15(21)22;3-2(4,5)1(6)7/h2-5,10H,6-9H2,1H3,(H,18,23)(H,21,22);(H,6,7)
InChIKeyREORPEZTOMAPLO-UHFFFAOYSA-N
MW513.95 g/mol
LogP4.05
Rot. Bonds9

About 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422389) has the molecular formula C18H19ClF3N3O5S2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422389
Molecular FormulaC18H19ClF3N3O5S2
Molecular Weight513.95 g/mol
Exact Mass513.04
IUPAC Name3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCSSCCC(=O)O)nn1-c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18ClN3O3S2.C2HF3O2/c1-11-10-13(19-20(11)14-5-3-2-4-12(14)17)16(23)18-7-9-25-24-8-6-15(21)22;3-2(4,5)1(6)7/h2-5,10H,6-9H2,1H3,(H,18,23)(H,21,22);(H,6,7)
InChIKeyREORPEZTOMAPLO-UHFFFAOYSA-N
XLogP4.05
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.05
H-Bond Donors ≤ 53
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-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422389) is 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NCCSSCCC(=O)O)nn1-c1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is REORPEZTOMAPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2.C2HF3O2/c1-11-10-13(19-20(11)14-5-3-2-4-12(14)17)16(23)18-7-9-25-24-8-6-15(21)22;3-2(4,5)1(6)7/h2-5,10H,6-9H2,1H3,(H,18,23)(H,21,22);(H,6,7).
What are the key properties of 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 513.95 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).