5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid

C32H32ClN3O5 — CID 21062904

About 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid

5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 21062904) has the molecular formula C32H32ClN3O5 and a molecular weight of 574.08 g/mol. Its IUPAC name is 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
• PubChem CID: 21062904
• Molecular Formula: C32H32ClN3O5
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.20
• IUPAC Name: 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
• SMILES: O=C(Cn1nc(C(=O)O)cc1OCc1ccccc1-c1ccccc1Cl)NC1CCCCC1OCc1ccccc1
• InChI: InChI=1S/C32H32ClN3O5/c33-26-15-7-6-14-25(26)24-13-5-4-12-23(24)21-41-31-18-28(32(38)39)35-36(31)19-30(37)34-27-16-8-9-17-29(27)40-20-22-10-2-1-3-11-22/h1-7,10-15,18,27,29H,8-9,16-17,19-21H2,(H,34,37)(H,38,39)
• InChIKey: CTDWXPOTDKGDDM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

The IUPAC name of 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (CID 21062904) is 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is O=C(Cn1nc(C(=O)O)cc1OCc1ccccc1-c1ccccc1Cl)NC1CCCCC1OCc1ccccc1.

What is the InChIKey of 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

The InChIKey is CTDWXPOTDKGDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5/c33-26-15-7-6-14-25(26)24-13-5-4-12-23(24)21-41-31-18-28(32(38)39)35-36(31)19-30(37)34-27-16-8-9-17-29(27)40-20-22-10-2-1-3-11-22/h1-7,10-15,18,27,29H,8-9,16-17,19-21H2,(H,34,37)(H,38,39).

What are the key properties of 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?

5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 574.08 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-chlorophenyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 21062904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).