methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

C23H26N6O3 — CID 94920585

About methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 94920585) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
• PubChem CID: 94920585
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-n3nc(C)cc3C)nn2)C1
• InChI: InChI=1S/C23H26N6O3/c1-15-13-16(2)29(27-15)21-11-10-20(25-26-21)28-12-6-7-17(14-28)22(30)24-19-9-5-4-8-18(19)23(31)32-3/h4-5,8-11,13,17H,6-7,12,14H2,1-3H3,(H,24,30)/t17-/m0/s1
• InChIKey: UBJGKSGDCQIBOY-KRWDZBQOSA-N
• XLogP: 2.92
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (CID 94920585) is methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-n3nc(C)cc3C)nn2)C1.

What is the InChIKey of methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?

The InChIKey is UBJGKSGDCQIBOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15-13-16(2)29(27-15)21-11-10-20(25-26-21)28-12-6-7-17(14-28)22(30)24-19-9-5-4-8-18(19)23(31)32-3/h4-5,8-11,13,17H,6-7,12,14H2,1-3H3,(H,24,30)/t17-/m0/s1.

What are the key properties of methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?

methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 434.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 94920585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).