6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole

C18H12F4N4O2S — CID 135797908

IUPAC6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C18H12F4N4O2S/c1-29(27,28)12-5-3-11(4-6-12)26-15(9-16(25-26)18(20,21)22)17-23-13-7-2-10(19)8-14(13)24-17/h2-9H,1H3,(H,23,24)
InChIKeyJWWMHDGXNWFFKW-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.98
Rot. Bonds3

About 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole

6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole (PubChem CID 135797908) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole
PubChem CID135797908
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C18H12F4N4O2S/c1-29(27,28)12-5-3-11(4-6-12)26-15(9-16(25-26)18(20,21)22)17-23-13-7-2-10(19)8-14(13)24-17/h2-9H,1H3,(H,23,24)
InChIKeyJWWMHDGXNWFFKW-UHFFFAOYSA-N
XLogP3.98
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
CID 15491096
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
N-[4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
CID 10524951
2-(2-bromo-4-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069158
3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 135848011
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
2-[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl methanesulfonate
CID 58806642
5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 66020948
1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 44524849
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole (CID 135797908) is 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nc3ccc(F)cc3[nH]2)cc1.
What is the InChIKey of 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole?
The InChIKey is JWWMHDGXNWFFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c1-29(27,28)12-5-3-11(4-6-12)26-15(9-16(25-26)18(20,21)22)17-23-13-7-2-10(19)8-14(13)24-17/h2-9H,1H3,(H,23,24).
What are the key properties of 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole?
6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole has a molecular weight of 424.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 135797908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).