[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

C25H30ClN7O — CID 90520930

About [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 90520930) has the molecular formula C25H30ClN7O and a molecular weight of 480.02 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
• PubChem CID: 90520930
• Molecular Formula: C25H30ClN7O
• Molecular Weight: 480.02 g/mol
• Exact Mass: 479.22
• IUPAC Name: [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
• SMILES: Cc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)ncn2)n1
• InChI: InChI=1S/C25H30ClN7O/c1-18-14-19(2)33(29-18)24-15-23(27-17-28-24)32-9-3-4-20(16-32)25(34)31-12-10-30(11-13-31)22-7-5-21(26)6-8-22/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3
• InChIKey: SOXUKFWALYCNNG-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.02
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (CID 90520930) is [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is Cc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)ncn2)n1.

What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

The InChIKey is SOXUKFWALYCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O/c1-18-14-19(2)33(29-18)24-15-23(27-17-28-24)32-9-3-4-20(16-32)25(34)31-12-10-30(11-13-31)22-7-5-21(26)6-8-22/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3.

What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?

[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 480.02 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 90520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).