(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C19H24ClN3O4 — CID 164696807

About (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 164696807) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 164696807
• Molecular Formula: C19H24ClN3O4
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.15
• IUPAC Name: (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• SMILES: COc1cccc(C[C@@]2(C(=O)O)CN(Cc3n[nH]c(C)c3Cl)CC[C@H]2O)c1
• InChI: InChI=1S/C19H24ClN3O4/c1-12-17(20)15(22-21-12)10-23-7-6-16(24)19(11-23,18(25)26)9-13-4-3-5-14(8-13)27-2/h3-5,8,16,24H,6-7,9-11H2,1-2H3,(H,21,22)(H,25,26)/t16-,19-/m1/s1
• InChIKey: JJULAXQZYYTJIA-VQIMIIECSA-N
• XLogP: 2.26
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 164696807) is (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(Cc3n[nH]c(C)c3Cl)CC[C@H]2O)c1.

What is the InChIKey of (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

The InChIKey is JJULAXQZYYTJIA-VQIMIIECSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-12-17(20)15(22-21-12)10-23-7-6-16(24)19(11-23,18(25)26)9-13-4-3-5-14(8-13)27-2/h3-5,8,16,24H,6-7,9-11H2,1-2H3,(H,21,22)(H,25,26)/t16-,19-/m1/s1.

What are the key properties of (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164696807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).