(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C20H27N3O2 — CID 70778021

About (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70778021) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 70778021
• Molecular Formula: C20H27N3O2
• Molecular Weight: 341.46 g/mol
• Exact Mass: 341.21
• IUPAC Name: (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCn1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c1C
• InChI: InChI=1S/C20H27N3O2/c1-4-9-23-15(3)16(10-21-23)11-22-12-18(19(13-22)20(24)25)17-8-6-5-7-14(17)2/h5-8,10,18-19H,4,9,11-13H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: KQTOALQWVSABAN-RBUKOAKNSA-N
• XLogP: 3.21
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70778021) is (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is CCCn1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c1C.

What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KQTOALQWVSABAN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-9-23-15(3)16(10-21-23)11-22-12-18(19(13-22)20(24)25)17-8-6-5-7-14(17)2/h5-8,10,18-19H,4,9,11-13H2,1-3H3,(H,24,25)/t18-,19+/m0/s1.

What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70778021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).