4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate

C43H40Cl2F2N4O5 — CID 159499723

IUPAC4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.Cc1cc(CCC(=O)Cc2ccc(CO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20ClFN2O3.C21H20ClFN2O2/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-14-9-19(25(24-14)18-4-2-3-17(22)12-18)7-8-20(27)10-15-5-6-16(13-26)21(23)11-15/h3-6,9-10,12-13H,7-8,11H2,1-2H3;2-6,9,11-12,26H,7-8,10,13H2,1H3
InChIKeyLZFOWBXAVSHCRO-UHFFFAOYSA-N
MW801.72 g/mol
LogP8.71
Rot. Bonds14

About 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate (PubChem CID 159499723) has the molecular formula C43H40Cl2F2N4O5 and a molecular weight of 801.72 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
PubChem CID159499723
Molecular FormulaC43H40Cl2F2N4O5
Molecular Weight801.72 g/mol
Exact Mass800.23
IUPAC Name4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.Cc1cc(CCC(=O)Cc2ccc(CO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20ClFN2O3.C21H20ClFN2O2/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-14-9-19(25(24-14)18-4-2-3-17(22)12-18)7-8-20(27)10-15-5-6-16(13-26)21(23)11-15/h3-6,9-10,12-13H,7-8,11H2,1-2H3;2-6,9,11-12,26H,7-8,10,13H2,1H3
InChIKeyLZFOWBXAVSHCRO-UHFFFAOYSA-N
XLogP8.71
TPSA116.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.72
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate with MolForge

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Related Compounds

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
CID 159223839
(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 160580449
5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]pyridine-2-carboxamide
CID 162182267
1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one
CID 158798054
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one
CID 158339331
tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 159639033
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-fluorophenyl)propanamide
CID 55480987
2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 11517452
5-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 55481154
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;3-fluoro-4-(2-methoxyethoxy)aniline;2-fluoro-1-(2-methoxyethoxy)-4-nitrobenzene;phenyl N-[3-fluoro-4-(2-methoxyethoxy)phenyl]carbamate;hydrochloride
CID 161018803
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate (CID 159499723) is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate is COC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.Cc1cc(CCC(=O)Cc2ccc(CO)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
The InChIKey is LZFOWBXAVSHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3.C21H20ClFN2O2/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-14-9-19(25(24-14)18-4-2-3-17(22)12-18)7-8-20(27)10-15-5-6-16(13-26)21(23)11-15/h3-6,9-10,12-13H,7-8,11H2,1-2H3;2-6,9,11-12,26H,7-8,10,13H2,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate?
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate has a molecular weight of 801.72 g/mol, XLogP of 8.71, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate is sourced from PubChem (CID 159499723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).