2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid

C25H27Cl2N5O3 — CID 46244728

About 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid

2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid (PubChem CID 46244728) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid
• PubChem CID: 46244728
• Molecular Formula: C25H27Cl2N5O3
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid
• SMILES: Cc1cc(Cl)ccc1-n1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(NCC(=O)O)cc1Cl
• InChI: InChI=1S/C25H27Cl2N5O3/c1-15-12-17(26)6-9-21(15)32-24(19-8-7-18(13-20(19)27)28-14-22(33)34)16(2)23(29-32)25(35)30-31-10-4-3-5-11-31/h6-9,12-13,28H,3-5,10-11,14H2,1-2H3,(H,30,35)(H,33,34)
• InChIKey: RWEUIZCGARBEOY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid?

The IUPAC name of 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid (CID 46244728) is 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid.

What is the SMILES notation for 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid?

The canonical SMILES for 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid is Cc1cc(Cl)ccc1-n1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(NCC(=O)O)cc1Cl.

What is the InChIKey of 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid?

The InChIKey is RWEUIZCGARBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3/c1-15-12-17(26)6-9-21(15)32-24(19-8-7-18(13-20(19)27)28-14-22(33)34)16(2)23(29-32)25(35)30-31-10-4-3-5-11-31/h6-9,12-13,28H,3-5,10-11,14H2,1-2H3,(H,30,35)(H,33,34).

What are the key properties of 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid?

2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid has a molecular weight of 516.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[1-(4-chloro-2-methylphenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]anilino]acetic acid is sourced from PubChem (CID 46244728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).