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

C21H15F3N4O2S — CID 45485523

IUPAC4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1cn[nH]c1-2
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)14-4-6-15(7-5-14)31(29,30)28-18-9-12(10-25)1-8-16(18)19-17(11-26-27-19)20(28)13-2-3-13/h1,4-9,11,13,20H,2-3H2,(H,26,27)
InChIKeyMVFYGFLALFZAHV-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.63
Rot. Bonds3

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

4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile (PubChem CID 45485523) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile.

Molecular Properties

Compound Name4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile
PubChem CID45485523
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1cn[nH]c1-2
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)14-4-6-15(7-5-14)31(29,30)28-18-9-12(10-25)1-8-16(18)19-17(11-26-27-19)20(28)13-2-3-13/h1,4-9,11,13,20H,2-3H2,(H,26,27)
InChIKeyMVFYGFLALFZAHV-UHFFFAOYSA-N
XLogP4.63
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile?
The IUPAC name of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile (CID 45485523) is 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile.
What is the SMILES notation for 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile?
The canonical SMILES for 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile is N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1cn[nH]c1-2.
What is the InChIKey of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile?
The InChIKey is MVFYGFLALFZAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-4-6-15(7-5-14)31(29,30)28-18-9-12(10-25)1-8-16(18)19-17(11-26-27-19)20(28)13-2-3-13/h1,4-9,11,13,20H,2-3H2,(H,26,27).
What are the key properties of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile?
4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile has a molecular weight of 444.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline-7-carbonitrile is sourced from PubChem (CID 45485523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).