2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone

C22H27ClN4O4 — CID 125023569

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 125023569) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 125023569
• Molecular Formula: C22H27ClN4O4
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.17
• IUPAC Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2ccn[nH]2)C1)N1CCOCC1
• InChI: InChI=1S/C22H27ClN4O4/c23-17-3-1-4-18(13-17)31-16-22(14-20(28)26-9-11-30-12-10-26)6-2-8-27(15-22)21(29)19-5-7-24-25-19/h1,3-5,7,13H,2,6,8-12,14-16H2,(H,24,25)/t22-/m0/s1
• InChIKey: YZCZPHCVWSSCBG-QFIPXVFZSA-N
• XLogP: 2.61
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone (CID 125023569) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2ccn[nH]2)C1)N1CCOCC1.

What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?

The InChIKey is YZCZPHCVWSSCBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c23-17-3-1-4-18(13-17)31-16-22(14-20(28)26-9-11-30-12-10-26)6-2-8-27(15-22)21(29)19-5-7-24-25-19/h1,3-5,7,13H,2,6,8-12,14-16H2,(H,24,25)/t22-/m0/s1.

What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 446.94 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 125023569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).