[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid

C25H19F4N3O3S — CID 174423408

IUPAC[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid
SMILESO=C(Cn1nc(-c2ccc(CS(=O)O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C25H19F4N3O3S/c26-19-12-10-17(11-13-19)22-23(18-8-6-16(7-9-18)15-36(34)35)31-32(24(22)25(27,28)29)14-21(33)30-20-4-2-1-3-5-20/h1-13H,14-15H2,(H,30,33)(H,34,35)
InChIKeyBXUGWXSOBQHIHC-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.74
Rot. Bonds7

About [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid

[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid (PubChem CID 174423408) has the molecular formula C25H19F4N3O3S and a molecular weight of 517.50 g/mol. Its IUPAC name is [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid
PubChem CID174423408
Molecular FormulaC25H19F4N3O3S
Molecular Weight517.50 g/mol
Exact Mass517.11
IUPAC Name[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid
SMILESO=C(Cn1nc(-c2ccc(CS(=O)O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C25H19F4N3O3S/c26-19-12-10-17(11-13-19)22-23(18-8-6-16(7-9-18)15-36(34)35)31-32(24(22)25(27,28)29)14-21(33)30-20-4-2-1-3-5-20/h1-13H,14-15H2,(H,30,33)(H,34,35)
InChIKeyBXUGWXSOBQHIHC-UHFFFAOYSA-N
XLogP5.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355315
2-[3-(4-methylsulfonylphenyl)-4-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355366
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 7664403
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999278
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-phenylacetamide
CID 860418
2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide
CID 142190541
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
CID 2242118
N-[(4-fluorophenyl)methyl]-2-(3-phenylindazol-1-yl)acetamide
CID 3441862
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid (CID 174423408) is [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid is O=C(Cn1nc(-c2ccc(CS(=O)O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F)Nc1ccccc1.
What is the InChIKey of [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid?
The InChIKey is BXUGWXSOBQHIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O3S/c26-19-12-10-17(11-13-19)22-23(18-8-6-16(7-9-18)15-36(34)35)31-32(24(22)25(27,28)29)14-21(33)30-20-4-2-1-3-5-20/h1-13H,14-15H2,(H,30,33)(H,34,35).
What are the key properties of [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid?
[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid has a molecular weight of 517.50 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174423408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).