5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide

C29H28F3N5O3 — CID 123409495

About 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide

5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide (PubChem CID 123409495) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
• PubChem CID: 123409495
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
• SMILES: Cc1ccc(-n2cc(CNC(=O)c3nn(CC4(c5cccc(C(F)(F)F)c5)CCCC4)cc(O)c3=O)cn2)cc1
• InChI: InChI=1S/C29H28F3N5O3/c1-19-7-9-23(10-8-19)37-16-20(15-34-37)14-33-27(40)25-26(39)24(38)17-36(35-25)18-28(11-2-3-12-28)21-5-4-6-22(13-21)29(30,31)32/h4-10,13,15-17,38H,2-3,11-12,14,18H2,1H3,(H,33,40)
• InChIKey: SMIGAZQVFPJAKY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

The IUPAC name of 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide (CID 123409495) is 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide is Cc1ccc(-n2cc(CNC(=O)c3nn(CC4(c5cccc(C(F)(F)F)c5)CCCC4)cc(O)c3=O)cn2)cc1.

What is the InChIKey of 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

The InChIKey is SMIGAZQVFPJAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-19-7-9-23(10-8-19)37-16-20(15-34-37)14-33-27(40)25-26(39)24(38)17-36(35-25)18-28(11-2-3-12-28)21-5-4-6-22(13-21)29(30,31)32/h4-10,13,15-17,38H,2-3,11-12,14,18H2,1H3,(H,33,40).

What are the key properties of 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 123409495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).