4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid

C23H22N4O4 — CID 175644226

About 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid

4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid (PubChem CID 175644226) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
• PubChem CID: 175644226
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
• SMILES: Cn1nccc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C(=O)O)cc3)cc(=O)n1C2
• InChI: InChI=1S/C23H22N4O4/c1-25-19(6-7-24-25)22(29)26-11-14-8-18(13-26)20-9-17(10-21(28)27(20)12-14)15-2-4-16(5-3-15)23(30)31/h2-7,9-10,14,18H,8,11-13H2,1H3,(H,30,31)/t14-,18+/m0/s1
• InChIKey: LOEPZRAQXJAURD-KBXCAEBGSA-N
• XLogP: 2.21
• TPSA: 97.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

The IUPAC name of 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid (CID 175644226) is 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

The canonical SMILES for 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid is Cn1nccc1C(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C(=O)O)cc3)cc(=O)n1C2.

What is the InChIKey of 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

The InChIKey is LOEPZRAQXJAURD-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-25-19(6-7-24-25)22(29)26-11-14-8-18(13-26)20-9-17(10-21(28)27(20)12-14)15-2-4-16(5-3-15)23(30)31/h2-7,9-10,14,18H,8,11-13H2,1H3,(H,30,31)/t14-,18+/m0/s1.

What are the key properties of 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid?

4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid is sourced from PubChem (CID 175644226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).