N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide

C23H23FN4O2S — CID 118512804

IUPACN-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide
SMILESCC(C)Cc1cc(CNS(=O)(=O)c2cccc3cccnc23)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O2S/c1-16(2)13-21-14-19(27-28(21)20-10-8-18(24)9-11-20)15-26-31(29,30)22-7-3-5-17-6-4-12-25-23(17)22/h3-12,14,16,26H,13,15H2,1-2H3
InChIKeyAEOJHOWLRNVRDE-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.24
Rot. Bonds7

About N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide

N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide (PubChem CID 118512804) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide
PubChem CID118512804
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide
SMILESCC(C)Cc1cc(CNS(=O)(=O)c2cccc3cccnc23)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O2S/c1-16(2)13-21-14-19(27-28(21)20-10-8-18(24)9-11-20)15-26-31(29,30)22-7-3-5-17-6-4-12-25-23(17)22/h3-12,14,16,26H,13,15H2,1-2H3
InChIKeyAEOJHOWLRNVRDE-UHFFFAOYSA-N
XLogP4.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide (CID 118512804) is N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide is CC(C)Cc1cc(CNS(=O)(=O)c2cccc3cccnc23)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is AEOJHOWLRNVRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-16(2)13-21-14-19(27-28(21)20-10-8-18(24)9-11-20)15-26-31(29,30)22-7-3-5-17-6-4-12-25-23(17)22/h3-12,14,16,26H,13,15H2,1-2H3.
What are the key properties of N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide?
N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 438.53 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 118512804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).