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

C17H12F4N2O2S — CID 174491571

IUPAC[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12F4N2O2S/c18-13-7-5-11(6-8-13)14-15(22-23-16(14)17(19,20)21)12-3-1-10(2-4-12)9-26(24)25/h1-8H,9H2,(H,22,23)(H,24,25)
InChIKeyRQWHNZDABUQWPH-UHFFFAOYSA-N
MW384.35 g/mol
LogP4.62
Rot. Bonds4

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

[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid (PubChem CID 174491571) has the molecular formula C17H12F4N2O2S and a molecular weight of 384.35 g/mol. Its IUPAC name is [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
PubChem CID174491571
Molecular FormulaC17H12F4N2O2S
Molecular Weight384.35 g/mol
Exact Mass384.06
IUPAC Name[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12F4N2O2S/c18-13-7-5-11(6-8-13)14-15(22-23-16(14)17(19,20)21)12-3-1-10(2-4-12)9-26(24)25/h1-8H,9H2,(H,22,23)(H,24,25)
InChIKeyRQWHNZDABUQWPH-UHFFFAOYSA-N
XLogP4.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
CID 174961708
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylmethyl acetate
CID 70299719
[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174423408
4-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfinyl]-1H-pyrazol-4-yl]pyridine
CID 20735827
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
(4-pyridin-2-ylphenyl)methanesulfinic acid
CID 174730201
3-[4-(2-methoxyethylsulfonyl)phenyl]-4-(4-prop-1-en-2-ylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 70299842
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
[4-(5-hydroxy-2-pyridinyl)phenyl]methanesulfinic acid
CID 174604479
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1-phenylethanol
CID 174424847
3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenethiol
CID 166490664

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid (CID 174491571) is [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid?
The InChIKey is RQWHNZDABUQWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2S/c18-13-7-5-11(6-8-13)14-15(22-23-16(14)17(19,20)21)12-3-1-10(2-4-12)9-26(24)25/h1-8H,9H2,(H,22,23)(H,24,25).
What are the key properties of [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid?
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid has a molecular weight of 384.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174491571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).