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

C20H15F3IN3O2S — CID 45485495

IUPAC4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2[nH]ncc2C1C1CC1
InChIInChI=1S/C20H15F3IN3O2S/c21-20(22,23)12-3-6-14(7-4-12)30(28,29)27-17-9-13(24)5-8-15(17)18-16(10-25-26-18)19(27)11-1-2-11/h3-11,19H,1-2H2,(H,25,26)
InChIKeyUMBZJEXDLIRVGZ-UHFFFAOYSA-N
MW545.32 g/mol
LogP5.36
Rot. Bonds3

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

4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (PubChem CID 45485495) has the molecular formula C20H15F3IN3O2S and a molecular weight of 545.32 g/mol. Its IUPAC name is 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
PubChem CID45485495
Molecular FormulaC20H15F3IN3O2S
Molecular Weight545.32 g/mol
Exact Mass544.99
IUPAC Name4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2[nH]ncc2C1C1CC1
InChIInChI=1S/C20H15F3IN3O2S/c21-20(22,23)12-3-6-14(7-4-12)30(28,29)27-17-9-13(24)5-8-15(17)18-16(10-25-26-18)19(27)11-1-2-11/h3-11,19H,1-2H2,(H,25,26)
InChIKeyUMBZJEXDLIRVGZ-UHFFFAOYSA-N
XLogP5.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Elnd-007
CID 46912223
Elnd-006
CID 53308121
4-[(4-Cyclopropyl-1,4-dihydropyrazolo[4,5-c]quinolin-5-yl)sulfonyl]benzonitrile
CID 24864526
5-(4-Chlorophenylsulfonyl)-4-ethyl-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline
CID 24864705
5-(4-Chlorophenyl)sulfonyl-4-cyclopropyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24864711
5-(4-Chlorophenyl)sulfonyl-4-(trifluoromethyl)-1,4-dihydropyrazolo[4,3-c]quinoline
CID 24864885
5-(4-Chlorophenyl)sulfonyl-4-propan-2-yl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24864886
4-Cyclopropyl-5-(4-fluorophenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24865253
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c]quinoline
CID 45485450
(4R)-5-(4-chlorophenyl)sulfonyl-8-fluoro-4-methyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485492
(4R)-4-cyclopropyl-8-fluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 71746584
8-(4-Ethylphenyl)-5-Methyl-2,5-Dihydropyrazolo[4,3-C][2,1]benzothiazine 4,4-Dioxide
CID 71568837

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The IUPAC name of 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (CID 45485495) is 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.
What is the SMILES notation for 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The canonical SMILES for 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2[nH]ncc2C1C1CC1.
What is the InChIKey of 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The InChIKey is UMBZJEXDLIRVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3IN3O2S/c21-20(22,23)12-3-6-14(7-4-12)30(28,29)27-17-9-13(24)5-8-15(17)18-16(10-25-26-18)19(27)11-1-2-11/h3-11,19H,1-2H2,(H,25,26).
What are the key properties of 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline has a molecular weight of 545.32 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is sourced from PubChem (CID 45485495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).