7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline

C18H12F5N3O2S — CID 67505166

IUPAC7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESCC1c2cn[nH]c2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F5N3O2S/c1-9-13-8-24-25-17(13)12-6-14(19)15(20)7-16(12)26(9)29(27,28)11-4-2-10(3-5-11)18(21,22)23/h2-9H,1H3,(H,24,25)
InChIKeyBHPKZTGYPPFGGC-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.64
Rot. Bonds2

About 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline

7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (PubChem CID 67505166) has the molecular formula C18H12F5N3O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
PubChem CID67505166
Molecular FormulaC18H12F5N3O2S
Molecular Weight429.37 g/mol
Exact Mass429.06
IUPAC Name7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESCC1c2cn[nH]c2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F5N3O2S/c1-9-13-8-24-25-17(13)12-6-14(19)15(20)7-16(12)26(9)29(27,28)11-4-2-10(3-5-11)18(21,22)23/h2-9H,1H3,(H,24,25)
InChIKeyBHPKZTGYPPFGGC-UHFFFAOYSA-N
XLogP4.64
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The IUPAC name of 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (CID 67505166) is 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.
What is the SMILES notation for 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The canonical SMILES for 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is CC1c2cn[nH]c2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The InChIKey is BHPKZTGYPPFGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O2S/c1-9-13-8-24-25-17(13)12-6-14(19)15(20)7-16(12)26(9)29(27,28)11-4-2-10(3-5-11)18(21,22)23/h2-9H,1H3,(H,24,25).
What are the key properties of 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline has a molecular weight of 429.37 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is sourced from PubChem (CID 67505166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).