4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C29H29F6N5O — CID 177327536

About 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327536) has the molecular formula C29H29F6N5O and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• PubChem CID: 177327536
• Molecular Formula: C29H29F6N5O
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.23
• IUPAC Name: 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• SMILES: Cc1c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)cnn1C(F)F.Cc1cccc(F)c1
• InChI: InChI=1S/C22H22F5N5O.C7H7F/c1-13-16(11-29-32(13)21(23)24)18-10-15(14-6-3-2-4-7-14)20(33)31(30-18)12-19-17(22(25,26)27)8-5-9-28-19;1-6-3-2-4-7(8)5-6/h5,8-11,14,21H,2-4,6-7,12H2,1H3;2-5H,1H3
• InChIKey: CWIAUHHDEWYTFE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The IUPAC name of 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327536) is 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

What is the SMILES notation for 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)cnn1C(F)F.Cc1cccc(F)c1.

What is the InChIKey of 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The InChIKey is CWIAUHHDEWYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O.C7H7F/c1-13-16(11-29-32(13)21(23)24)18-10-15(14-6-3-2-4-7-14)20(33)31(30-18)12-19-17(22(25,26)27)8-5-9-28-19;1-6-3-2-4-7(8)5-6/h5,8-11,14,21H,2-4,6-7,12H2,1H3;2-5H,1H3.

What are the key properties of 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 577.57 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).