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

C17H15F3N3O4S- — CID 7036379

IUPAC4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccccc1SC[C@H](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)/p-1/t11-/m1/s1
InChIKeyQIVKDUUHARQRMK-LLVKDONJSA-M
MW414.39 g/mol
LogP1.30
Rot. Bonds8

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

4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate (PubChem CID 7036379) has the molecular formula C17H15F3N3O4S- and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate
PubChem CID7036379
Molecular FormulaC17H15F3N3O4S-
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccccc1SC[C@H](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)/p-1/t11-/m1/s1
InChIKeyQIVKDUUHARQRMK-LLVKDONJSA-M
XLogP1.30
TPSA107.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate?
The IUPAC name of 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate (CID 7036379) is 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate is O=C([O-])C=CC(=O)Nc1ccccc1SC[C@H](O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate?
The InChIKey is QIVKDUUHARQRMK-LLVKDONJSA-M. 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)/p-1/t11-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate?
4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate has a molecular weight of 414.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate is sourced from PubChem (CID 7036379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).