sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide

C19H13F5N3NaO3S — CID 11812853

IUPACsodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide
SMILESCCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1.[Na+]
InChIInChI=1S/C19H14F5N3O3S.Na/c1-2-18(28)26-31(29,30)13-7-8-15(14(21)9-13)27-16(10-17(25-27)19(22,23)24)11-3-5-12(20)6-4-11;/h3-10H,2H2,1H3,(H,26,28);/q;+1/p-1
InChIKeyMVXSBEJKZMJTIZ-UHFFFAOYSA-M
MW481.38 g/mol
LogP1.84
Rot. Bonds5

About sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide

sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide (PubChem CID 11812853) has the molecular formula C19H13F5N3NaO3S and a molecular weight of 481.38 g/mol. Its IUPAC name is sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide.

Molecular Properties

Compound Namesodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide
PubChem CID11812853
Molecular FormulaC19H13F5N3NaO3S
Molecular Weight481.38 g/mol
Exact Mass481.05
IUPAC Namesodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide
SMILESCCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1.[Na+]
InChIInChI=1S/C19H14F5N3O3S.Na/c1-2-18(28)26-31(29,30)13-7-8-15(14(21)9-13)27-16(10-17(25-27)19(22,23)24)11-3-5-12(20)6-4-11;/h3-10H,2H2,1H3,(H,26,28);/q;+1/p-1
InChIKeyMVXSBEJKZMJTIZ-UHFFFAOYSA-M
XLogP1.84
TPSA83.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide
CID 11113777
3-fluoro-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10894617
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
N-[4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
CID 10524951
2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate
CID 58806642
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
3-methyl-4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315633
ethyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]propanoate
CID 166668002

Frequently Asked Questions

What is the IUPAC name of sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide?
The IUPAC name of sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide (CID 11812853) is sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide.
What is the SMILES notation for sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide?
The canonical SMILES for sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide is CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1.[Na+].
What is the InChIKey of sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide?
The InChIKey is MVXSBEJKZMJTIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14F5N3O3S.Na/c1-2-18(28)26-31(29,30)13-7-8-15(14(21)9-13)27-16(10-17(25-27)19(22,23)24)11-3-5-12(20)6-4-11;/h3-10H,2H2,1H3,(H,26,28);/q;+1/p-1.
What are the key properties of sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide?
sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide has a molecular weight of 481.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide is sourced from PubChem (CID 11812853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).