4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

C22H21F5N4O — CID 177327608

IUPAC4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESO=c1c(C2CCCCC2)cc(-n2cc(C(F)F)cn2)nn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F5N4O/c23-20(24)16-11-28-30(13-16)19-10-17(14-6-2-1-3-7-14)21(32)31(29-19)12-15-8-4-5-9-18(15)22(25,26)27/h4-5,8-11,13-14,20H,1-3,6-7,12H2
InChIKeyYEYDSRIJARLUJM-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.48
Rot. Bonds5

About 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (PubChem CID 177327608) has the molecular formula C22H21F5N4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
PubChem CID177327608
Molecular FormulaC22H21F5N4O
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESO=c1c(C2CCCCC2)cc(-n2cc(C(F)F)cn2)nn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F5N4O/c23-20(24)16-11-28-30(13-16)19-10-17(14-6-2-1-3-7-14)21(32)31(29-19)12-15-8-4-5-9-18(15)22(25,26)27/h4-5,8-11,13-14,20H,1-3,6-7,12H2
InChIKeyYEYDSRIJARLUJM-UHFFFAOYSA-N
XLogP5.48
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-6-[3-(difluoromethyl)pyrazol-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327964
4-cyclohexyl-6-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328210
4-cyclohexyl-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327720
4-cyclohexyl-6-(3,3-difluoro-2-oxopyrrolidin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328298
4-cyclohexyl-6-[3-(difluoromethyl)-1-ethylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327970
4-cyclohexyl-6-(5-ethylpyrazin-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327847
4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177328048
4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327859
4-cyclohexyl-6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177327536
6-[(Z)-1-amino-3,3-difluoro-2-hydrazinylprop-1-enyl]-4-cyclohexyl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1,3,5-trifluorobenzene
CID 177328011
4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328196
4-cyclohexyl-6-[4-(difluoromethyl)-5-methyl-1,2-oxazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
CID 177328277

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (CID 177327608) is 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is O=c1c(C2CCCCC2)cc(-n2cc(C(F)F)cn2)nn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is YEYDSRIJARLUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O/c23-20(24)16-11-28-30(13-16)19-10-17(14-6-2-1-3-7-14)21(32)31(29-19)12-15-8-4-5-9-18(15)22(25,26)27/h4-5,8-11,13-14,20H,1-3,6-7,12H2.
What are the key properties of 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 452.43 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-[4-(difluoromethyl)pyrazol-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).