4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid

C19H16F3N3O2S — CID 155280076

IUPAC4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1SNc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C19H16F3N3O2S/c1-2-12-4-5-13(18(26)27)10-17(12)28-24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-8-23-25/h3-11,24H,2H2,1H3,(H,26,27)
InChIKeyFFIQGIOILOIECJ-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.27
Rot. Bonds6

About 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid

4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid (PubChem CID 155280076) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
PubChem CID155280076
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1SNc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C19H16F3N3O2S/c1-2-12-4-5-13(18(26)27)10-17(12)28-24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-8-23-25/h3-11,24H,2H2,1H3,(H,26,27)
InChIKeyFFIQGIOILOIECJ-UHFFFAOYSA-N
XLogP5.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The IUPAC name of 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid (CID 155280076) is 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The canonical SMILES for 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid is CCc1ccc(C(=O)O)cc1SNc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The InChIKey is FFIQGIOILOIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-2-12-4-5-13(18(26)27)10-17(12)28-24-15-11-14(19(20,21)22)6-7-16(15)25-9-3-8-23-25/h3-11,24H,2H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid has a molecular weight of 407.42 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid is sourced from PubChem (CID 155280076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).