1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one

C27H20F3N5O — CID 58577775

IUPAC1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4ccccn4)cc3C)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H20F3N5O/c1-17-14-19(22-8-3-4-12-31-22)9-10-23(17)34-13-11-25(36)26(33-34)24-15-18(2)32-35(24)21-7-5-6-20(16-21)27(28,29)30/h3-16H,1-2H3
InChIKeyZLQUGIGJRCVZTD-UHFFFAOYSA-N
MW487.49 g/mol
LogP5.78
Rot. Bonds4

About 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one

1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 58577775) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
PubChem CID58577775
Molecular FormulaC27H20F3N5O
Molecular Weight487.49 g/mol
Exact Mass487.16
IUPAC Name1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4ccccn4)cc3C)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H20F3N5O/c1-17-14-19(22-8-3-4-12-31-22)9-10-23(17)34-13-11-25(36)26(33-34)24-15-18(2)32-35(24)21-7-5-6-20(16-21)27(28,29)30/h3-16H,1-2H3
InChIKeyZLQUGIGJRCVZTD-UHFFFAOYSA-N
XLogP5.78
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 58577775) is 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one is Cc1cc(-c2nn(-c3ccc(-c4ccccn4)cc3C)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The InChIKey is ZLQUGIGJRCVZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c1-17-14-19(22-8-3-4-12-31-22)9-10-23(17)34-13-11-25(36)26(33-34)24-15-18(2)32-35(24)21-7-5-6-20(16-21)27(28,29)30/h3-16H,1-2H3.
What are the key properties of 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 487.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 58577775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).