3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C₂₆H₂₉N₅O₂ — CID 118683600

About 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118683600) has the molecular formula C₂₆H₂₉N₅O₂ and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 118683600
• Molecular Formula: C₂₆H₂₉N₅O₂
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
• SMILES: COc1cccc(CCC(=O)N2C[C@H](Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@H]2C)c1
• InChI: InChI=1S/C26H29N5O2/c1-18-10-20(16-30(18)26(32)9-6-19-4-3-5-24(11-19)33-2)17-31-25-8-7-21(12-22(25)15-29-31)23-13-27-28-14-23/h3-5,7-8,11-15,18,20H,6,9-10,16-17H2,1-2H3,(H,27,28)/t18-,20-/m1/s1
• InChIKey: JROMSTFIMPAIMD-UYAOXDASSA-N
• XLogP: 4.30
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118683600) is 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2C[C@H](Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@H]2C)c1.

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

The InChIKey is JROMSTFIMPAIMD-UYAOXDASSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-10-20(16-30(18)26(32)9-6-19-4-3-5-24(11-19)33-2)17-31-25-8-7-21(12-22(25)15-29-31)23-13-27-28-14-23/h3-5,7-8,11-15,18,20H,6,9-10,16-17H2,1-2H3,(H,27,28)/t18-,20-/m1/s1.

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

3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118683600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118683600 — identifiers, structure, computed properties (public domain)

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