3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

C25H25ClFN3O7 — CID 71073859

About 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71073859) has the molecular formula C25H25ClFN3O7 and a molecular weight of 533.94 g/mol. Its IUPAC name is 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
• PubChem CID: 71073859
• Molecular Formula: C25H25ClFN3O7
• Molecular Weight: 533.94 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
• SMILES: CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccc(OC)c(F)c2)n1
• InChI: InChI=1S/C25H25ClFN3O7/c1-3-37-25(35)22(31)18(11-15-6-4-5-7-16(15)26)28-23(32)19-12-20(24(33)34)30(29-19)13-14-8-9-21(36-2)17(27)10-14/h4-10,12,18,22,31H,3,11,13H2,1-2H3,(H,28,32)(H,33,34)/t18-,22-/m1/s1
• InChIKey: ISDREZVKTSAPMW-XMSQKQJNSA-N
• XLogP: 2.70
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.94
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (CID 71073859) is 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccc(OC)c(F)c2)n1.

What is the InChIKey of 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

The InChIKey is ISDREZVKTSAPMW-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H25ClFN3O7/c1-3-37-25(35)22(31)18(11-15-6-4-5-7-16(15)26)28-23(32)19-12-20(24(33)34)30(29-19)13-14-8-9-21(36-2)17(27)10-14/h4-10,12,18,22,31H,3,11,13H2,1-2H3,(H,28,32)(H,33,34)/t18-,22-/m1/s1.

What are the key properties of 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 533.94 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71073859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).