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

C20H14F5N3O2S — CID 53308121

IUPAC(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2[nH]ncc2[C@H]1C1CC1
InChIInChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1
InChIKeyXODSHWXKSMPDRP-LJQANCHMSA-N
MW455.41 g/mol
LogP5.03
Rot. Bonds3

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

(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (PubChem CID 53308121) has the molecular formula C20H14F5N3O2S and a molecular weight of 455.41 g/mol. Its IUPAC name is (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
PubChem CID53308121
Molecular FormulaC20H14F5N3O2S
Molecular Weight455.41 g/mol
Exact Mass455.07
IUPAC Name(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2[nH]ncc2[C@H]1C1CC1
InChIInChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1
InChIKeyXODSHWXKSMPDRP-LJQANCHMSA-N
XLogP5.03
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The IUPAC name of (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (CID 53308121) is (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.
What is the SMILES notation for (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The canonical SMILES for (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2[nH]ncc2[C@H]1C1CC1.
What is the InChIKey of (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The InChIKey is XODSHWXKSMPDRP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1.
What are the key properties of (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline has a molecular weight of 455.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is sourced from PubChem (CID 53308121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).