3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

C24H28ClN3O3 — CID 45238720

About 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine (PubChem CID 45238720) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• PubChem CID: 45238720
• Molecular Formula: C24H28ClN3O3
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.18
• IUPAC Name: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• SMILES: COc1cc(OC)c(OC)cc1CN1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C24H28ClN3O3/c1-29-21-12-23(31-3)22(30-2)11-18(21)15-28-10-4-5-17(14-28)24-20(13-26-27-24)16-6-8-19(25)9-7-16/h6-9,11-13,17H,4-5,10,14-15H2,1-3H3,(H,26,27)
• InChIKey: QQJULMBGCKMTGL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine?

The IUPAC name of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine (CID 45238720) is 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine.

What is the SMILES notation for 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine?

The canonical SMILES for 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine is COc1cc(OC)c(OC)cc1CN1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine?

The InChIKey is QQJULMBGCKMTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-29-21-12-23(31-3)22(30-2)11-18(21)15-28-10-4-5-17(14-28)24-20(13-26-27-24)16-6-8-19(25)9-7-16/h6-9,11-13,17H,4-5,10,14-15H2,1-3H3,(H,26,27).

What are the key properties of 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine?

3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine has a molecular weight of 441.96 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 45238720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).