[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone

C20H22ClN5O3 — CID 124944986

About [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone

[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 124944986) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
• PubChem CID: 124944986
• Molecular Formula: C20H22ClN5O3
• Molecular Weight: 415.88 g/mol
• Exact Mass: 415.14
• IUPAC Name: [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
• SMILES: Cn1nccc1C(=O)N1CCO[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1
• InChI: InChI=1S/C20H22ClN5O3/c1-25-17(6-8-22-25)20(27)26-9-11-29-19(13-26)16-12-14(23-24-16)7-10-28-18-5-3-2-4-15(18)21/h2-6,8,12,19H,7,9-11,13H2,1H3,(H,23,24)/t19-/m0/s1
• InChIKey: BNQQEBMDIZTCOO-IBGZPJMESA-N
• XLogP: 2.63
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.88
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone?

The IUPAC name of [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone (CID 124944986) is [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone.

What is the SMILES notation for [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone?

The canonical SMILES for [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCO[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1.

What is the InChIKey of [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone?

The InChIKey is BNQQEBMDIZTCOO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-25-17(6-8-22-25)20(27)26-9-11-29-19(13-26)16-12-14(23-24-16)7-10-28-18-5-3-2-4-15(18)21/h2-6,8,12,19H,7,9-11,13H2,1H3,(H,23,24)/t19-/m0/s1.

What are the key properties of [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone?

[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 415.88 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 124944986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).