4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid

C23H27N5O5 — CID 146444878

About 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid

4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid (PubChem CID 146444878) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid
• PubChem CID: 146444878
• Molecular Formula: C23H27N5O5
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.20
• IUPAC Name: 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid
• SMILES: COc1c(Nc2c(NC(c3nn(C)cc3C)C3(C)CCCC3)c(=O)c2=O)ccnc1C(=O)O
• InChI: InChI=1S/C23H27N5O5/c1-12-11-28(3)27-14(12)21(23(2)8-5-6-9-23)26-16-15(18(29)19(16)30)25-13-7-10-24-17(22(31)32)20(13)33-4/h7,10-11,21,26H,5-6,8-9H2,1-4H3,(H,24,25)(H,31,32)
• InChIKey: FLGYJCBCMUPCGI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid?

The IUPAC name of 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid (CID 146444878) is 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid.

What is the SMILES notation for 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid?

The canonical SMILES for 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid is COc1c(Nc2c(NC(c3nn(C)cc3C)C3(C)CCCC3)c(=O)c2=O)ccnc1C(=O)O.

What is the InChIKey of 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid?

The InChIKey is FLGYJCBCMUPCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-12-11-28(3)27-14(12)21(23(2)8-5-6-9-23)26-16-15(18(29)19(16)30)25-13-7-10-24-17(22(31)32)20(13)33-4/h7,10-11,21,26H,5-6,8-9H2,1-4H3,(H,24,25)(H,31,32).

What are the key properties of 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid?

4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 146444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).