methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate

C23H22Cl2FN3O3 — CID 55995817

IUPACmethyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C)c1ccc(F)cc1
InChIInChI=1S/C23H22Cl2FN3O3/c1-13-18(14(2)29(28-13)17-8-9-19(24)20(25)10-17)11-22(30)27-21(12-23(31)32-3)15-4-6-16(26)7-5-15/h4-10,21H,11-12H2,1-3H3,(H,27,30)
InChIKeyKYZOWNVYNZSITI-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.90
Rot. Bonds7

About methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995817) has the molecular formula C23H22Cl2FN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995817
Molecular FormulaC23H22Cl2FN3O3
Molecular Weight478.35 g/mol
Exact Mass477.10
IUPAC Namemethyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C)c1ccc(F)cc1
InChIInChI=1S/C23H22Cl2FN3O3/c1-13-18(14(2)29(28-13)17-8-9-19(24)20(25)10-17)11-22(30)27-21(12-23(31)32-3)15-4-6-16(26)7-5-15/h4-10,21H,11-12H2,1-3H3,(H,27,30)
InChIKeyKYZOWNVYNZSITI-UHFFFAOYSA-N
XLogP4.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995945
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
CID 39459885
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
CID 75396405
N'-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 55788841
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 51956618
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate (CID 55995817) is methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is KYZOWNVYNZSITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O3/c1-13-18(14(2)29(28-13)17-8-9-19(24)20(25)10-17)11-22(30)27-21(12-23(31)32-3)15-4-6-16(26)7-5-15/h4-10,21H,11-12H2,1-3H3,(H,27,30).
What are the key properties of methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 478.35 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).