[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone

C26H27ClN8O2 — CID 71604016

About [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone (PubChem CID 71604016) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone
• PubChem CID: 71604016
• Molecular Formula: C26H27ClN8O2
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.19
• IUPAC Name: [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone
• SMILES: Cc1nn(C)cc1-c1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)n1
• InChI: InChI=1S/C26H27ClN8O2/c1-17-20(14-32(4)30-17)21-9-6-10-22(29-21)24(36)33-11-12-34(26(2,3)15-33)25(37)23-28-16-35(31-23)19-8-5-7-18(27)13-19/h5-10,13-14,16H,11-12,15H2,1-4H3
• InChIKey: DBGNEQZNQOIFGY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 102.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone?

The IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone (CID 71604016) is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone.

What is the SMILES notation for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone?

The canonical SMILES for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone is Cc1nn(C)cc1-c1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)n1.

What is the InChIKey of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone?

The InChIKey is DBGNEQZNQOIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2/c1-17-20(14-32(4)30-17)21-9-6-10-22(29-21)24(36)33-11-12-34(26(2,3)15-33)25(37)23-28-16-35(31-23)19-8-5-7-18(27)13-19/h5-10,13-14,16H,11-12,15H2,1-4H3.

What are the key properties of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone?

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone has a molecular weight of 519.01 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 71604016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).