1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

C26H36ClN5O3 — CID 125012189

About 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 125012189) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
• PubChem CID: 125012189
• Molecular Formula: C26H36ClN5O3
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.25
• IUPAC Name: 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
• SMILES: CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCn3cccn3)C2)CC1
• InChI: InChI=1S/C26H36ClN5O3/c1-29-14-16-30(17-15-29)25(34)19-26(21-35-23-7-2-6-22(27)18-23)9-4-11-31(20-26)24(33)8-3-12-32-13-5-10-28-32/h2,5-7,10,13,18H,3-4,8-9,11-12,14-17,19-21H2,1H3/t26-/m0/s1
• InChIKey: VVQZIEPKEPLJDY-SANMLTNESA-N
• XLogP: 3.17
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?

The IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (CID 125012189) is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?

The canonical SMILES for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCn3cccn3)C2)CC1.

What is the InChIKey of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?

The InChIKey is VVQZIEPKEPLJDY-SANMLTNESA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-29-14-16-30(17-15-29)25(34)19-26(21-35-23-7-2-6-22(27)18-23)9-4-11-31(20-26)24(33)8-3-12-32-13-5-10-28-32/h2,5-7,10,13,18H,3-4,8-9,11-12,14-17,19-21H2,1H3/t26-/m0/s1.

What are the key properties of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 502.06 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 125012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).