2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C33H37N3O5 — CID 54513662

About 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 54513662) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 54513662
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1cccc2c1CCCC2
• InChI: InChI=1S/C33H37N3O5/c1-40-28-11-6-12-29(41-2)30(28)27-18-25(35-36(27)26-10-5-8-21-7-3-4-9-24(21)26)31(37)34-33(32(38)39)22-14-19-13-20(16-22)17-23(33)15-19/h5-6,8,10-12,18-20,22-23H,3-4,7,9,13-17H2,1-2H3,(H,34,37)(H,38,39)
• InChIKey: YKWUGTPYKQPGOE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 54513662) is 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1cccc2c1CCCC2.

What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is YKWUGTPYKQPGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-40-28-11-6-12-29(41-2)30(28)27-18-25(35-36(27)26-10-5-8-21-7-3-4-9-24(21)26)31(37)34-33(32(38)39)22-14-19-13-20(16-22)17-23(33)15-19/h5-6,8,10-12,18-20,22-23H,3-4,7,9,13-17H2,1-2H3,(H,34,37)(H,38,39).

What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,6-dimethoxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 54513662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).