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

C24H25ClFN3O3 — CID 55995945

IUPACmethyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(C)c(Cl)c2)c1C)c1ccc(F)cc1
InChIInChI=1S/C24H25ClFN3O3/c1-14-5-10-19(11-21(14)25)29-16(3)20(15(2)28-29)12-23(30)27-22(13-24(31)32-4)17-6-8-18(26)9-7-17/h5-11,22H,12-13H2,1-4H3,(H,27,30)
InChIKeyWEGRZACTMGPZLD-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.55
Rot. Bonds7

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

methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995945) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995945
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Namemethyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(C)c(Cl)c2)c1C)c1ccc(F)cc1
InChIInChI=1S/C24H25ClFN3O3/c1-14-5-10-19(11-21(14)25)29-16(3)20(15(2)28-29)12-23(30)27-22(13-24(31)32-4)17-6-8-18(26)9-7-17/h5-11,22H,12-13H2,1-4H3,(H,27,30)
InChIKeyWEGRZACTMGPZLD-UHFFFAOYSA-N
XLogP4.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817
N'-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 55788841
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
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
N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 51956618
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
4-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylbenzamide
CID 56518026
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55760355

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate (CID 55995945) is methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(C)c(Cl)c2)c1C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is WEGRZACTMGPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-14-5-10-19(11-21(14)25)29-16(3)20(15(2)28-29)12-23(30)27-22(13-24(31)32-4)17-6-8-18(26)9-7-17/h5-11,22H,12-13H2,1-4H3,(H,27,30).
What are the key properties of methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 457.93 g/mol, XLogP of 4.55, 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-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).