4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid

C29H26Cl2N4O3 — CID 155542177

About 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid

4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid (PubChem CID 155542177) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
• PubChem CID: 155542177
• Molecular Formula: C29H26Cl2N4O3
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
• SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(-c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C29H26Cl2N4O3/c1-18-26(28(36)33-34-15-3-2-4-16-34)32-35(25-14-13-23(30)17-24(25)31)27(18)21-9-5-19(6-10-21)20-7-11-22(12-8-20)29(37)38/h5-14,17H,2-4,15-16H2,1H3,(H,33,36)(H,37,38)
• InChIKey: LHEXSABGOVDKFT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid?

The IUPAC name of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid (CID 155542177) is 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(-c2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid?

The InChIKey is LHEXSABGOVDKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c1-18-26(28(36)33-34-15-3-2-4-16-34)32-35(25-14-13-23(30)17-24(25)31)27(18)21-9-5-19(6-10-21)20-7-11-22(12-8-20)29(37)38/h5-14,17H,2-4,15-16H2,1H3,(H,33,36)(H,37,38).

What are the key properties of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid?

4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid has a molecular weight of 549.46 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 155542177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).