3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C29H27Cl2N3O3 — CID 141465346

IUPAC3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C29H27Cl2N3O3/c1-17-4-6-21(7-5-17)28-18(2)27(23-14-24(30)16-25(31)15-23)33-34(28)19(3)20-8-10-22(11-9-20)29(37)32-13-12-26(35)36/h4-11,14-16,19H,12-13H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyKDXDMXYJOCJVED-UHFFFAOYSA-N
MW536.46 g/mol
LogP6.95
Rot. Bonds8

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 141465346) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID141465346
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC Name3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C29H27Cl2N3O3/c1-17-4-6-21(7-5-17)28-18(2)27(23-14-24(30)16-25(31)15-23)33-34(28)19(3)20-8-10-22(11-9-20)29(37)32-13-12-26(35)36/h4-11,14-16,19H,12-13H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyKDXDMXYJOCJVED-UHFFFAOYSA-N
XLogP6.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetic acid
CID 3715136
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465319
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465324
3-[3-(3,4-Dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 146676947
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11527207
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11585375
3-[[4-[[3-(3,5-Dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11699553
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 60170856
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-propan-2-ylnaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 60170857
3-[[4-[1-[5-(2-Cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 71454981
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-(2-phenylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 145967924

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 141465346) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is KDXDMXYJOCJVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-17-4-6-21(7-5-17)28-18(2)27(23-14-24(30)16-25(31)15-23)33-34(28)19(3)20-8-10-22(11-9-20)29(37)32-13-12-26(35)36/h4-11,14-16,19H,12-13H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 536.46 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141465346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).