1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one

C21H24ClN5O3 — CID 127250796

About 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one

1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 127250796) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
• PubChem CID: 127250796
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
• SMILES: O=C(CCn1cccn1)N1CCOC(c2cc(CCOc3ccccc3Cl)[nH]n2)C1
• InChI: InChI=1S/C21H24ClN5O3/c22-17-4-1-2-5-19(17)29-12-7-16-14-18(25-24-16)20-15-26(11-13-30-20)21(28)6-10-27-9-3-8-23-27/h1-5,8-9,14,20H,6-7,10-13,15H2,(H,24,25)
• InChIKey: RPVYHOBJTQFQQF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one (CID 127250796) is 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one.

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

The canonical SMILES for 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CCOC(c2cc(CCOc3ccccc3Cl)[nH]n2)C1.

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

The InChIKey is RPVYHOBJTQFQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c22-17-4-1-2-5-19(17)29-12-7-16-14-18(25-24-16)20-15-26(11-13-30-20)21(28)6-10-27-9-3-8-23-27/h1-5,8-9,14,20H,6-7,10-13,15H2,(H,24,25).

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

1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 429.91 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 127250796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).