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

C27H29N3O7 — CID 21062936

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

5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 21062936) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
• PubChem CID: 21062936
• Molecular Formula: C27H29N3O7
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
• SMILES: O=C(Cn1nc(C(=O)O)cc1OCc1cccc(C(=O)O)c1)NC1CCCCC1OCc1ccccc1
• InChI: InChI=1S/C27H29N3O7/c31-24(28-21-11-4-5-12-23(21)36-16-18-7-2-1-3-8-18)15-30-25(14-22(29-30)27(34)35)37-17-19-9-6-10-20(13-19)26(32)33/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,28,31)(H,32,33)(H,34,35)
• InChIKey: VXFRFTFHWBCFCF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (CID 21062936) is 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.

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

The canonical SMILES for 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is O=C(Cn1nc(C(=O)O)cc1OCc1cccc(C(=O)O)c1)NC1CCCCC1OCc1ccccc1.

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

The InChIKey is VXFRFTFHWBCFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c31-24(28-21-11-4-5-12-23(21)36-16-18-7-2-1-3-8-18)15-30-25(14-22(29-30)27(34)35)37-17-19-9-6-10-20(13-19)26(32)33/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,28,31)(H,32,33)(H,34,35).

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

5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 507.54 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 21062936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).