[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C18H18ClN5O3 — CID 55553622

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 55553622) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• PubChem CID: 55553622
• Molecular Formula: C18H18ClN5O3
• Molecular Weight: 387.83 g/mol
• Exact Mass: 387.11
• IUPAC Name: [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• SMILES: Cc1cc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c2c(C)nn(C)c2n1
• InChI: InChI=1S/C18H18ClN5O3/c1-9-8-12(14-10(2)23-24(4)16(14)21-9)18(26)27-11(3)17(25)22-13-6-5-7-20-15(13)19/h5-8,11H,1-4H3,(H,22,25)
• InChIKey: UXTPVHSUFWMVOS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.83
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 55553622) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c2c(C)nn(C)c2n1.

What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The InChIKey is UXTPVHSUFWMVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-9-8-12(14-10(2)23-24(4)16(14)21-9)18(26)27-11(3)17(25)22-13-6-5-7-20-15(13)19/h5-8,11H,1-4H3,(H,22,25).

What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 387.83 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55553622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).