[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate

C19H15F4N2O2S- — CID 174457746

IUPAC[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
SMILESCCn1nc(-c2ccc(CS(=O)[O-])cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C19H16F4N2O2S/c1-2-25-18(19(21,22)23)16(13-7-9-15(20)10-8-13)17(24-25)14-5-3-12(4-6-14)11-28(26)27/h3-10H,2,11H2,1H3,(H,26,27)/p-1
InChIKeyKAJZKENHZFZMQM-UHFFFAOYSA-M
MW411.40 g/mol
LogP4.77
Rot. Bonds5

About [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate

[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate (PubChem CID 174457746) has the molecular formula C19H15F4N2O2S- and a molecular weight of 411.40 g/mol. Its IUPAC name is [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
PubChem CID174457746
Molecular FormulaC19H15F4N2O2S-
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
SMILESCCn1nc(-c2ccc(CS(=O)[O-])cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C19H16F4N2O2S/c1-2-25-18(19(21,22)23)16(13-7-9-15(20)10-8-13)17(24-25)14-5-3-12(4-6-14)11-28(26)27/h3-10H,2,11H2,1H3,(H,26,27)/p-1
InChIKeyKAJZKENHZFZMQM-UHFFFAOYSA-M
XLogP4.77
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(2-anilino-2-oxoethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174423408
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol
CID 18993449
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
[4-[4-phenyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methanesulfinate
CID 174716088
2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646551
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
CID 174386585
1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine
CID 139760679
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 18914566
1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole
CID 142959143

Frequently Asked Questions

What is the IUPAC name of [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate (CID 174457746) is [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate is CCn1nc(-c2ccc(CS(=O)[O-])cc2)c(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate?
The InChIKey is KAJZKENHZFZMQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F4N2O2S/c1-2-25-18(19(21,22)23)16(13-7-9-15(20)10-8-13)17(24-25)14-5-3-12(4-6-14)11-28(26)27/h3-10H,2,11H2,1H3,(H,26,27)/p-1.
What are the key properties of [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate?
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate has a molecular weight of 411.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174457746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).