3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

C27H23Cl2N3O4 — CID 122491801

About 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (PubChem CID 122491801) has the molecular formula C27H23Cl2N3O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
• PubChem CID: 122491801
• Molecular Formula: C27H23Cl2N3O4
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.11
• IUPAC Name: 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
• SMILES: CC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc2c(n1)CCc1ccc(C(=O)O)cc1O2
• InChI: InChI=1S/C27H23Cl2N3O4/c1-15(2)18-13-30-32(26-19(28)4-3-5-20(26)29)22(18)14-35-25-11-10-23-21(31-25)9-8-16-6-7-17(27(33)34)12-24(16)36-23/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,33,34)
• InChIKey: DGCCINFOBUGQPT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

The IUPAC name of 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (CID 122491801) is 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid.

What is the SMILES notation for 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

The canonical SMILES for 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is CC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc2c(n1)CCc1ccc(C(=O)O)cc1O2.

What is the InChIKey of 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

The InChIKey is DGCCINFOBUGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4/c1-15(2)18-13-30-32(26-19(28)4-3-5-20(26)29)22(18)14-35-25-11-10-23-21(31-25)9-8-16-6-7-17(27(33)34)12-24(16)36-23/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,33,34).

What are the key properties of 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid has a molecular weight of 524.40 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is sourced from PubChem (CID 122491801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).