2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid

C₂₂H₁₉Cl₂N₃O₆ — CID 141351373

About 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid

2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 141351373) has the molecular formula C₂₂H₁₉Cl₂N₃O₆ and a molecular weight of 492.32 g/mol. Its IUPAC name is 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
• PubChem CID: 141351373
• Molecular Formula: C₂₂H₁₉Cl₂N₃O₆
• Molecular Weight: 492.32 g/mol
• Exact Mass: 491.07
• IUPAC Name: 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
• SMILES: O=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(Cl)cc(Cn2nccc2C(=O)O)c1
• InChI: InChI=1S/C22H19Cl2N3O6/c23-15-8-12(11-27-18(21(30)31)5-6-25-27)7-14(9-15)20(29)26-17(19(28)22(32)33)10-13-3-1-2-4-16(13)24/h1-9,17,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)/t17-,19-/m1/s1
• InChIKey: KTCASFJETNIYJK-IEBWSBKVSA-N
• XLogP: 2.72
• TPSA: 141.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.32
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?

The IUPAC name of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid (CID 141351373) is 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid is O=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(Cl)cc(Cn2nccc2C(=O)O)c1.

What is the InChIKey of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?

The InChIKey is KTCASFJETNIYJK-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H19Cl2N3O6/c23-15-8-12(11-27-18(21(30)31)5-6-25-27)7-14(9-15)20(29)26-17(19(28)22(32)33)10-13-3-1-2-4-16(13)24/h1-9,17,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)/t17-,19-/m1/s1.

What are the key properties of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?

2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 492.32 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 141351373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141351373 — identifiers, structure, computed properties (public domain)

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