2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

C21H24N4O5 — CID 118177039

About 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177039) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118177039
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
• SMILES: Cn1nc(-c2ccccc2)cc1CN1C(=O)C(C(=O)NCC(=O)O)=C(O)CC1(C)C
• InChI: InChI=1S/C21H24N4O5/c1-21(2)10-16(26)18(19(29)22-11-17(27)28)20(30)25(21)12-14-9-15(23-24(14)3)13-7-5-4-6-8-13/h4-9,26H,10-12H2,1-3H3,(H,22,29)(H,27,28)
• InChIKey: FVBGGMVIPJEMRO-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (CID 118177039) is 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is Cn1nc(-c2ccccc2)cc1CN1C(=O)C(C(=O)NCC(=O)O)=C(O)CC1(C)C.

What is the InChIKey of 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

The InChIKey is FVBGGMVIPJEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-21(2)10-16(26)18(19(29)22-11-17(27)28)20(30)25(21)12-14-9-15(23-24(14)3)13-7-5-4-6-8-13/h4-9,26H,10-12H2,1-3H3,(H,22,29)(H,27,28).

What are the key properties of 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?

2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid has a molecular weight of 412.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).