4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid

C17H11ClF4N2O3S — CID 57088038

IUPAC4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)O)c(F)c2)cc1Cl
InChIInChI=1S/C17H11ClF4N2O3S/c1-27-14-4-3-10(7-11(14)18)24-13(8-16(23-24)17(20,21)22)9-2-5-15(28(25)26)12(19)6-9/h2-8H,1H3,(H,25,26)
InChIKeyYVZMMWWASKQSSI-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.94
Rot. Bonds4

About 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid

4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid (PubChem CID 57088038) has the molecular formula C17H11ClF4N2O3S and a molecular weight of 434.80 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid.

Molecular Properties

Compound Name4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid
PubChem CID57088038
Molecular FormulaC17H11ClF4N2O3S
Molecular Weight434.80 g/mol
Exact Mass434.01
IUPAC Name4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)O)c(F)c2)cc1Cl
InChIInChI=1S/C17H11ClF4N2O3S/c1-27-14-4-3-10(7-11(14)18)24-13(8-16(23-24)17(20,21)22)9-2-5-15(28(25)26)12(19)6-9/h2-8H,1H3,(H,25,26)
InChIKeyYVZMMWWASKQSSI-UHFFFAOYSA-N
XLogP4.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219
5-(3-ethyl-4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 18338144
2-[5-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662512
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
CID 143009192
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
4-[5-(4-methoxy-3-prop-1-enylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54246153
5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 58372565
1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 90721478
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324
N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 71214308
[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate
CID 22316799
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid?
The IUPAC name of 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid (CID 57088038) is 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid.
What is the SMILES notation for 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid?
The canonical SMILES for 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)O)c(F)c2)cc1Cl.
What is the InChIKey of 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid?
The InChIKey is YVZMMWWASKQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O3S/c1-27-14-4-3-10(7-11(14)18)24-13(8-16(23-24)17(20,21)22)9-2-5-15(28(25)26)12(19)6-9/h2-8H,1H3,(H,25,26).
What are the key properties of 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid?
4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid has a molecular weight of 434.80 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorobenzenesulfinic acid is sourced from PubChem (CID 57088038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).