methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C21H22N6O4 — CID 167899156

About methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167899156) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
• PubChem CID: 167899156
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(CNC(=O)C(=O)Nc2ccnn2-c2ccccc2)nn2c1CCCC2
• InChI: InChI=1S/C21H22N6O4/c1-31-21(30)18-15(25-26-12-6-5-9-16(18)26)13-22-19(28)20(29)24-17-10-11-23-27(17)14-7-3-2-4-8-14/h2-4,7-8,10-11H,5-6,9,12-13H2,1H3,(H,22,28)(H,24,29)
• InChIKey: NMYJQDACSGYKQR-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167899156) is methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(CNC(=O)C(=O)Nc2ccnn2-c2ccccc2)nn2c1CCCC2.

What is the InChIKey of methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?

The InChIKey is NMYJQDACSGYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-31-21(30)18-15(25-26-12-6-5-9-16(18)26)13-22-19(28)20(29)24-17-10-11-23-27(17)14-7-3-2-4-8-14/h2-4,7-8,10-11H,5-6,9,12-13H2,1H3,(H,22,28)(H,24,29).

What are the key properties of methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?

methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[2-oxo-2-[(2-phenylpyrazol-3-yl)amino]acetyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167899156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).