4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile

C22H30N4O3 — CID 166310151

About 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile

4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile (PubChem CID 166310151) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile
• PubChem CID: 166310151
• Molecular Formula: C22H30N4O3
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.23
• IUPAC Name: 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1OCC(O)CN1CCCC1CC(O)c1cnn(C)c1
• InChI: InChI=1S/C22H30N4O3/c1-15-7-17(10-23)8-16(2)22(15)29-14-20(27)13-26-6-4-5-19(26)9-21(28)18-11-24-25(3)12-18/h7-8,11-12,19-21,27-28H,4-6,9,13-14H2,1-3H3
• InChIKey: IBNDWVNLAPHMPK-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile (CID 166310151) is 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCC(O)CN1CCCC1CC(O)c1cnn(C)c1.

What is the InChIKey of 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile?

The InChIKey is IBNDWVNLAPHMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-7-17(10-23)8-16(2)22(15)29-14-20(27)13-26-6-4-5-19(26)9-21(28)18-11-24-25(3)12-18/h7-8,11-12,19-21,27-28H,4-6,9,13-14H2,1-3H3.

What are the key properties of 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile?

4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile has a molecular weight of 398.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 166310151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).