methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate

C26H26ClN7O3 — CID 142822754

About methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate

methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate (PubChem CID 142822754) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate
• PubChem CID: 142822754
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate
• SMILES: COC(=O)CNC1CCN(c2ccccc2N(N=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
• InChI: InChI=1S/C26H26ClN7O3/c1-37-25(35)17-28-20-9-12-32(13-10-20)22-7-2-3-8-23(22)34(31-36)24-11-14-33-26(30-24)21(16-29-33)18-5-4-6-19(27)15-18/h2-8,11,14-16,20,28H,9-10,12-13,17H2,1H3
• InChIKey: FUBVVRCVNDNYGZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate?

The IUPAC name of methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate (CID 142822754) is methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate?

The canonical SMILES for methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate is COC(=O)CNC1CCN(c2ccccc2N(N=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.

What is the InChIKey of methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate?

The InChIKey is FUBVVRCVNDNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-37-25(35)17-28-20-9-12-32(13-10-20)22-7-2-3-8-23(22)34(31-36)24-11-14-33-26(30-24)21(16-29-33)18-5-4-6-19(27)15-18/h2-8,11,14-16,20,28H,9-10,12-13,17H2,1H3.

What are the key properties of methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate?

methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate has a molecular weight of 519.99 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 142822754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).