2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid

C21H22N4O3 — CID 155494186

About 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid

2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid (PubChem CID 155494186) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• PubChem CID: 155494186
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• SMILES: Cc1cc(C[C@@H]2CN(c3nc(-c4ccccc4)ccc3C(=O)O)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C21H22N4O3/c1-13-9-16(24-23-13)10-15-11-25(12-19(15)26)20-17(21(27)28)7-8-18(22-20)14-5-3-2-4-6-14/h2-9,15,19,26H,10-12H2,1H3,(H,23,24)(H,27,28)/t15-,19-/m1/s1
• InChIKey: DJIOORFVKOAYHA-DNVCBOLYSA-N
• XLogP: 2.52
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid?

The IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid (CID 155494186) is 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid?

The canonical SMILES for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid is Cc1cc(C[C@@H]2CN(c3nc(-c4ccccc4)ccc3C(=O)O)C[C@H]2O)n[nH]1.

What is the InChIKey of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid?

The InChIKey is DJIOORFVKOAYHA-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-9-16(24-23-13)10-15-11-25(12-19(15)26)20-17(21(27)28)7-8-18(22-20)14-5-3-2-4-6-14/h2-9,15,19,26H,10-12H2,1H3,(H,23,24)(H,27,28)/t15-,19-/m1/s1.

What are the key properties of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid?

2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 155494186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).