4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid

C17H16F3N3O4S — CID 2809236

IUPAC4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)14-7-8-23(22-14)9-11(24)10-28-13-4-2-1-3-12(13)21-15(25)5-6-16(26)27/h1-8,11,24H,9-10H2,(H,21,25)(H,26,27)
InChIKeyQIVKDUUHARQRMK-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.63
Rot. Bonds8

About 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid

4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 2809236) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID2809236
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)14-7-8-23(22-14)9-11(24)10-28-13-4-2-1-3-12(13)21-15(25)5-6-16(26)27/h1-8,11,24H,9-10H2,(H,21,25)(H,26,27)
InChIKeyQIVKDUUHARQRMK-UHFFFAOYSA-N
XLogP2.63
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 2809236) is 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is QIVKDUUHARQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c18-17(19,20)14-7-8-23(22-14)9-11(24)10-28-13-4-2-1-3-12(13)21-15(25)5-6-16(26)27/h1-8,11,24H,9-10H2,(H,21,25)(H,26,27).
What are the key properties of 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid?
4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 415.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2809236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).