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

C29H27Cl2N3O3 — CID 141465324

IUPAC3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1cccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIInChI=1S/C29H27Cl2N3O3/c1-17-5-4-6-22(13-17)28-18(2)27(23-14-24(30)16-25(31)15-23)33-34(28)19(3)20-7-9-21(10-8-20)29(37)32-12-11-26(35)36/h4-10,13-16,19H,11-12H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyJCWPJMZUYZYKSV-UHFFFAOYSA-N
MW536.46 g/mol
LogP6.95
Rot. Bonds8

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

3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 141465324) 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-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID141465324
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC Name3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1cccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIInChI=1S/C29H27Cl2N3O3/c1-17-5-4-6-22(13-17)28-18(2)27(23-14-24(30)16-25(31)15-23)33-34(28)19(3)20-7-9-21(10-8-20)29(37)32-12-11-26(35)36/h4-10,13-16,19H,11-12H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyJCWPJMZUYZYKSV-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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 141465324) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-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-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is Cc1cccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1.
What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is JCWPJMZUYZYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-17-5-4-6-22(13-17)28-18(2)27(23-14-24(30)16-25(31)15-23)33-34(28)19(3)20-7-9-21(10-8-20)29(37)32-12-11-26(35)36/h4-10,13-16,19H,11-12H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-(3-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-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141465324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).