3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride

C20H32Cl2N6O — CID 171667399

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 171667399) has the molecular formula C20H32Cl2N6O and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
• PubChem CID: 171667399
• Molecular Formula: C20H32Cl2N6O
• Molecular Weight: 443.42 g/mol
• Exact Mass: 442.20
• IUPAC Name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
• SMILES: CCn1cc(CN2CCN(C(=O)C(C)Cn3nc(C)c(Cl)c3C)CC2)c(C)n1.Cl
• InChI: InChI=1S/C20H31ClN6O.ClH/c1-6-26-13-18(15(3)22-26)12-24-7-9-25(10-8-24)20(28)14(2)11-27-17(5)19(21)16(4)23-27;/h13-14H,6-12H2,1-5H3;1H
• InChIKey: AMSSFECCYSNRCK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 59.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride?

The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride (CID 171667399) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride.

What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride?

The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride is CCn1cc(CN2CCN(C(=O)C(C)Cn3nc(C)c(Cl)c3C)CC2)c(C)n1.Cl.

What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride?

The InChIKey is AMSSFECCYSNRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN6O.ClH/c1-6-26-13-18(15(3)22-26)12-24-7-9-25(10-8-24)20(28)14(2)11-27-17(5)19(21)16(4)23-27;/h13-14H,6-12H2,1-5H3;1H.

What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride?

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 443.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 171667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).