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

C21H15F6N3O4S — CID 87425026

IUPAC(4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2cc(OC(F)(F)F)ccc2-c2[nH]ncc2[C@H]1C1CC1
InChIInChI=1S/C21H15F6N3O4S/c22-20(23,24)33-12-3-6-14(7-4-12)35(31,32)30-17-9-13(34-21(25,26)27)5-8-15(17)18-16(10-28-29-18)19(30)11-1-2-11/h3-11,19H,1-2H2,(H,28,29)/t19-/m1/s1
InChIKeyUONONAIQUWIPGB-LJQANCHMSA-N
MW519.42 g/mol
LogP5.53
Rot. Bonds5

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

(4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (PubChem CID 87425026) has the molecular formula C21H15F6N3O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name(4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
PubChem CID87425026
Molecular FormulaC21H15F6N3O4S
Molecular Weight519.42 g/mol
Exact Mass519.07
IUPAC Name(4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2cc(OC(F)(F)F)ccc2-c2[nH]ncc2[C@H]1C1CC1
InChIInChI=1S/C21H15F6N3O4S/c22-20(23,24)33-12-3-6-14(7-4-12)35(31,32)30-17-9-13(34-21(25,26)27)5-8-15(17)18-16(10-28-29-18)19(30)11-1-2-11/h3-11,19H,1-2H2,(H,28,29)/t19-/m1/s1
InChIKeyUONONAIQUWIPGB-LJQANCHMSA-N
XLogP5.53
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The IUPAC name of (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (CID 87425026) is (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.
What is the SMILES notation for (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The canonical SMILES for (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2cc(OC(F)(F)F)ccc2-c2[nH]ncc2[C@H]1C1CC1.
What is the InChIKey of (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The InChIKey is UONONAIQUWIPGB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H15F6N3O4S/c22-20(23,24)33-12-3-6-14(7-4-12)35(31,32)30-17-9-13(34-21(25,26)27)5-8-15(17)18-16(10-28-29-18)19(30)11-1-2-11/h3-11,19H,1-2H2,(H,28,29)/t19-/m1/s1.
What are the key properties of (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
(4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline has a molecular weight of 519.42 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclopropyl-7-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is sourced from PubChem (CID 87425026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).