9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline

C23H22F4N4O2S — CID 66701452

IUPAC9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESCCCCc1c(F)ccc2c1-c1[nH]ncc1C(C1CC1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H22F4N4O2S/c1-2-3-4-15-17(24)8-9-18-20(15)21-16(12-29-30-21)22(13-5-6-13)31(18)34(32,33)14-7-10-19(28-11-14)23(25,26)27/h7-13,22H,2-6H2,1H3,(H,29,30)
InChIKeyMWVNOVDGXAHTOE-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.63
Rot. Bonds6

About 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline

9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline (PubChem CID 66701452) has the molecular formula C23H22F4N4O2S and a molecular weight of 494.51 g/mol. Its IUPAC name is 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline
PubChem CID66701452
Molecular FormulaC23H22F4N4O2S
Molecular Weight494.51 g/mol
Exact Mass494.14
IUPAC Name9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESCCCCc1c(F)ccc2c1-c1[nH]ncc1C(C1CC1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H22F4N4O2S/c1-2-3-4-15-17(24)8-9-18-20(15)21-16(12-29-30-21)22(13-5-6-13)31(18)34(32,33)14-7-10-19(28-11-14)23(25,26)27/h7-13,22H,2-6H2,1H3,(H,29,30)
InChIKeyMWVNOVDGXAHTOE-UHFFFAOYSA-N
XLogP5.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline?
The IUPAC name of 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline (CID 66701452) is 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline.
What is the SMILES notation for 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline?
The canonical SMILES for 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline is CCCCc1c(F)ccc2c1-c1[nH]ncc1C(C1CC1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline?
The InChIKey is MWVNOVDGXAHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2S/c1-2-3-4-15-17(24)8-9-18-20(15)21-16(12-29-30-21)22(13-5-6-13)31(18)34(32,33)14-7-10-19(28-11-14)23(25,26)27/h7-13,22H,2-6H2,1H3,(H,29,30).
What are the key properties of 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline?
9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline has a molecular weight of 494.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]quinoline is sourced from PubChem (CID 66701452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).