1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C28H27N3O4 — CID 90644395

About 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90644395) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 90644395
• Molecular Formula: C28H27N3O4
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.20
• IUPAC Name: 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
• InChI: InChI=1S/C28H27N3O4/c1-35-25-15-6-5-13-21(25)24-18-22(26(32)29-28(27(33)34)16-7-2-8-17-28)30-31(24)23-14-9-11-19-10-3-4-12-20(19)23/h3-6,9-15,18H,2,7-8,16-17H2,1H3,(H,29,32)(H,33,34)
• InChIKey: UKFLNHDJXNJYAM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 90644395) is 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12.

What is the InChIKey of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is UKFLNHDJXNJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-35-25-15-6-5-13-21(25)24-18-22(26(32)29-28(27(33)34)16-7-2-8-17-28)30-31(24)23-14-9-11-19-10-3-4-12-20(19)23/h3-6,9-15,18H,2,7-8,16-17H2,1H3,(H,29,32)(H,33,34).

What are the key properties of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90644395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).