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

C45H44Cl2F2N4O5 — CID 159509250

IUPAC1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.Cc1cc(CCC(=O)C(C)c2ccc(CO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H22ClFN2O3.C22H22ClFN2O2/c1-14-11-19(27(26-14)18-6-4-5-17(24)13-18)8-10-22(28)15(2)16-7-9-20(21(25)12-16)23(29)30-3;1-14-10-20(26(25-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-27)21(24)11-16/h4-7,9,11-13,15H,8,10H2,1-3H3;3-7,10-12,15,27H,8-9,13H2,1-2H3
InChIKeyMAJSHMGUHQIJCW-UHFFFAOYSA-N
MW829.77 g/mol
LogP9.84
Rot. Bonds14

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

1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate (PubChem CID 159509250) has the molecular formula C45H44Cl2F2N4O5 and a molecular weight of 829.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate
PubChem CID159509250
Molecular FormulaC45H44Cl2F2N4O5
Molecular Weight829.77 g/mol
Exact Mass828.27
IUPAC Name1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.Cc1cc(CCC(=O)C(C)c2ccc(CO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H22ClFN2O3.C22H22ClFN2O2/c1-14-11-19(27(26-14)18-6-4-5-17(24)13-18)8-10-22(28)15(2)16-7-9-20(21(25)12-16)23(29)30-3;1-14-10-20(26(25-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-27)21(24)11-16/h4-7,9,11-13,15H,8,10H2,1-3H3;3-7,10-12,15,27H,8-9,13H2,1-2H3
InChIKeyMAJSHMGUHQIJCW-UHFFFAOYSA-N
XLogP9.84
TPSA116.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.77
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxymethyl}-benzoic acid
CID 67131223
[2-[2-[4-[1-(2-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 87532465
(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;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 159006484
(4-Amino-2-fluorophenyl)methanol;2-(3-chlorophenyl)imino-5,5,5-trifluoropent-3-ene-1,4-diamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 160966146
4-[4-[[1-(2-Chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid
CID 161088600
Magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide
CID 161193290
4-[4-[[1-(4-Chlorophenyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-4-methyl-3-oxopentyl]benzoic acid
CID 162164919
Ethyl 5-(2-chlorophenyl)-1-[2-[2-[5-(2-chlorophenyl)-3-ethoxycarbonylpyrazol-1-yl]phenyl]phenyl]pyrazole-3-carboxylate;methanol
CID 168329820
4-[4-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoic acid
CID 157228932
Methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
CID 157228933
4-[5-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid
CID 157688161
1-[1-(3-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]pentan-3-one
CID 157972491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate?
The IUPAC name of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate (CID 159509250) is 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate?
The canonical SMILES for 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.Cc1cc(CCC(=O)C(C)c2ccc(CO)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate?
The InChIKey is MAJSHMGUHQIJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3.C22H22ClFN2O2/c1-14-11-19(27(26-14)18-6-4-5-17(24)13-18)8-10-22(28)15(2)16-7-9-20(21(25)12-16)23(29)30-3;1-14-10-20(26(25-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-27)21(24)11-16/h4-7,9,11-13,15H,8,10H2,1-3H3;3-7,10-12,15,27H,8-9,13H2,1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate?
1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate has a molecular weight of 829.77 g/mol, XLogP of 9.84, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]pentan-3-one;methyl 4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 159509250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).