[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone

C₂₄H₂₃N₅O₂ — CID 118878845

About [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone

[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118878845) has the molecular formula C₂₄H₂₃N₅O₂ and a molecular weight of 413.48 g/mol. Its IUPAC name is [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 118878845
• Molecular Formula: C₂₄H₂₃N₅O₂
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.19
• IUPAC Name: [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCCC2c2cccc(-c3ccn[nH]3)c2)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C24H23N5O2/c1-31-23-13-18(7-8-20(23)19-14-26-27-15-19)24(30)29-11-3-6-22(29)17-5-2-4-16(12-17)21-9-10-25-28-21/h2,4-5,7-10,12-15,22H,3,6,11H2,1H3,(H,25,28)(H,26,27)
• InChIKey: KZEQXPGKVYDAJL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118878845) is [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCCC2c2cccc(-c3ccn[nH]3)c2)ccc1-c1cn[nH]c1.

What is the InChIKey of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is KZEQXPGKVYDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-31-23-13-18(7-8-20(23)19-14-26-27-15-19)24(30)29-11-3-6-22(29)17-5-2-4-16(12-17)21-9-10-25-28-21/h2,4-5,7-10,12-15,22H,3,6,11H2,1H3,(H,25,28)(H,26,27).

What are the key properties of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone?

[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 413.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118878845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118878845 — identifiers, structure, computed properties (public domain)

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