(4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C₂₃H₂₂ClN₅O — CID 118682264

About (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118682264) has the molecular formula C₂₃H₂₂ClN₅O and a molecular weight of 419.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 118682264
• Molecular Formula: C₂₃H₂₂ClN₅O
• Molecular Weight: 419.92 g/mol
• Exact Mass: 419.15
• IUPAC Name: (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: C[C@@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H22ClN5O/c1-15-8-16(13-28(15)23(30)17-2-5-21(24)6-3-17)14-29-22-7-4-18(9-19(22)12-27-29)20-10-25-26-11-20/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,25,26)/t15-,16?/m1/s1
• InChIKey: OJXZPIBXSHBWJJ-AAFJCEBUSA-N
• XLogP: 4.63
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.92
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 118682264) is (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is OJXZPIBXSHBWJJ-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-15-8-16(13-28(15)23(30)17-2-5-21(24)6-3-17)14-29-22-7-4-18(9-19(22)12-27-29)20-10-25-26-11-20/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,25,26)/t15-,16?/m1/s1.

What are the key properties of (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

(4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 419.92 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118682264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118682264 — identifiers, structure, computed properties (public domain)

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