1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid

C25H23Cl2F2N3O7 — CID 71073979

About 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid

1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid (PubChem CID 71073979) has the molecular formula C25H23Cl2F2N3O7 and a molecular weight of 586.38 g/mol. Its IUPAC name is 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
• PubChem CID: 71073979
• Molecular Formula: C25H23Cl2F2N3O7
• Molecular Weight: 586.38 g/mol
• Exact Mass: 585.09
• IUPAC Name: 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
• SMILES: COCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2c(F)cc(Cl)cc2F)n1
• InChI: InChI=1S/C25H23Cl2F2N3O7/c1-38-6-7-39-25(37)22(33)19(8-13-4-2-3-5-16(13)27)30-23(34)20-11-21(24(35)36)32(31-20)12-15-17(28)9-14(26)10-18(15)29/h2-5,9-11,19,22,33H,6-8,12H2,1H3,(H,30,34)(H,35,36)/t19-,22-/m1/s1
• InChIKey: JVMNLAFVUHGDCK-DENIHFKCSA-N
• XLogP: 3.11
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.38
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?

The IUPAC name of 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid (CID 71073979) is 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid is COCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2c(F)cc(Cl)cc2F)n1.

What is the InChIKey of 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?

The InChIKey is JVMNLAFVUHGDCK-DENIHFKCSA-N. The full InChI is InChI=1S/C25H23Cl2F2N3O7/c1-38-6-7-39-25(37)22(33)19(8-13-4-2-3-5-16(13)27)30-23(34)20-11-21(24(35)36)32(31-20)12-15-17(28)9-14(26)10-18(15)29/h2-5,9-11,19,22,33H,6-8,12H2,1H3,(H,30,34)(H,35,36)/t19-,22-/m1/s1.

What are the key properties of 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?

1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid has a molecular weight of 586.38 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-2,6-difluorophenyl)methyl]-3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71073979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).