1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C16H26N4O3 — CID 125017033

About 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 125017033) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• PubChem CID: 125017033
• Molecular Formula: C16H26N4O3
• Molecular Weight: 322.41 g/mol
• Exact Mass: 322.20
• IUPAC Name: 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• SMILES: Cc1ccnn1CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1
• InChI: InChI=1S/C16H26N4O3/c1-14-2-5-17-20(14)6-3-15(21)19-7-4-16(22,13-19)12-18-8-10-23-11-9-18/h2,5,22H,3-4,6-13H2,1H3/t16-/m0/s1
• InChIKey: XELYUHJZBUPYNS-INIZCTEOSA-N
• XLogP: -0.12
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.41
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 125017033) is 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1.

What is the InChIKey of 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

The InChIKey is XELYUHJZBUPYNS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-14-2-5-17-20(14)6-3-15(21)19-7-4-16(22,13-19)12-18-8-10-23-11-9-18/h2,5,22H,3-4,6-13H2,1H3/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 322.41 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 125017033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).