3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one

C23H14F3N5O3S — CID 59369952

IUPAC3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1-c1ccnn1-c1cccc2cnccc12
InChIInChI=1S/C23H14F3N5O3S/c24-23(25,26)35(33,34)17-6-4-16(5-7-17)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-3-1-2-15-14-27-11-8-18(15)19/h1-14H
InChIKeyRAIVONVVMFIARW-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.93
Rot. Bonds4

About 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one

3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one (PubChem CID 59369952) has the molecular formula C23H14F3N5O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
PubChem CID59369952
Molecular FormulaC23H14F3N5O3S
Molecular Weight497.46 g/mol
Exact Mass497.08
IUPAC Name3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1-c1ccnn1-c1cccc2cnccc12
InChIInChI=1S/C23H14F3N5O3S/c24-23(25,26)35(33,34)17-6-4-16(5-7-17)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-3-1-2-15-14-27-11-8-18(15)19/h1-14H
InChIKeyRAIVONVVMFIARW-UHFFFAOYSA-N
XLogP3.93
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one (CID 59369952) is 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one is O=c1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1-c1ccnn1-c1cccc2cnccc12.
What is the InChIKey of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The InChIKey is RAIVONVVMFIARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3S/c24-23(25,26)35(33,34)17-6-4-16(5-7-17)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-3-1-2-15-14-27-11-8-18(15)19/h1-14H.
What are the key properties of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one has a molecular weight of 497.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59369952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).