3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one

C22H13F3N6O — CID 46872608

IUPAC3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccnn1-c1cccc2cnccc12
InChIInChI=1S/C22H13F3N6O/c23-22(24,25)20-5-4-15(13-27-20)30-11-8-19(32)21(29-30)18-7-10-28-31(18)17-3-1-2-14-12-26-9-6-16(14)17/h1-13H
InChIKeyXCINWUPQTALTQX-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.05
Rot. Bonds3

About 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one

3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one (PubChem CID 46872608) has the molecular formula C22H13F3N6O and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one
PubChem CID46872608
Molecular FormulaC22H13F3N6O
Molecular Weight434.38 g/mol
Exact Mass434.11
IUPAC Name3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccnn1-c1cccc2cnccc12
InChIInChI=1S/C22H13F3N6O/c23-22(24,25)20-5-4-15(13-27-20)30-11-8-19(32)21(29-30)18-7-10-28-31(18)17-3-1-2-14-12-26-9-6-16(14)17/h1-13H
InChIKeyXCINWUPQTALTQX-UHFFFAOYSA-N
XLogP4.05
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-Isoquinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 9908720
1-Pyridin-4-yl-3-(2-quinolin-4-ylpyrazol-3-yl)pyridazin-4-one
CID 46873747
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
4-(1-Methylpyrazol-4-yl)-7-[[6-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-2-carboxamide
CID 89554888
4-(1-Methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)pyridin-4-yl]methyl]quinoline-2-carboxamide
CID 89554893
4-(1-Methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)pyridin-3-yl]methyl]quinoline-2-carboxamide
CID 89554897
N-(5-cyanopyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609737
1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazole-4-carboxamide
CID 134609821
1-(isoquinolin-4-yl)-N-(2-methyl-6-(trifluoromethyl)pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609972
N-(2-cyanopyridin-4-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610096
N-(6-cyano-5-(trifluoromethyl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610185

Frequently Asked Questions

What is the IUPAC name of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
The IUPAC name of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one (CID 46872608) is 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
The canonical SMILES for 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one is O=c1ccn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccnn1-c1cccc2cnccc12.
What is the InChIKey of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
The InChIKey is XCINWUPQTALTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N6O/c23-22(24,25)20-5-4-15(13-27-20)30-11-8-19(32)21(29-30)18-7-10-28-31(18)17-3-1-2-14-12-26-9-6-16(14)17/h1-13H.
What are the key properties of 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one has a molecular weight of 434.38 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one is sourced from PubChem (CID 46872608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).