1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone

C18H21N5O2 — CID 135112508

About 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone

1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 135112508) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone
• PubChem CID: 135112508
• Molecular Formula: C18H21N5O2
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.17
• IUPAC Name: 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)Cc3[nH]nc4ccccc34)C[C@@H]2O)n[nH]1
• InChI: InChI=1S/C18H21N5O2/c1-11-6-13(20-19-11)7-12-9-23(10-17(12)24)18(25)8-16-14-4-2-3-5-15(14)21-22-16/h2-6,12,17,24H,7-10H2,1H3,(H,19,20)(H,21,22)/t12-,17+/m1/s1
• InChIKey: PJVLLOWMTAGPJW-PXAZEXFGSA-N
• XLogP: 1.20
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.40
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone?

The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone (CID 135112508) is 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone.

What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone?

The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone is Cc1cc(C[C@@H]2CN(C(=O)Cc3[nH]nc4ccccc34)C[C@@H]2O)n[nH]1.

What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone?

The InChIKey is PJVLLOWMTAGPJW-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11-6-13(20-19-11)7-12-9-23(10-17(12)24)18(25)8-16-14-4-2-3-5-15(14)21-22-16/h2-6,12,17,24H,7-10H2,1H3,(H,19,20)(H,21,22)/t12-,17+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone?

1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 339.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 135112508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).