1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C23H33FN2O3 — CID 5179314

About 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 5179314) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid
• PubChem CID: 5179314
• Molecular Formula: C23H33FN2O3
• Molecular Weight: 404.53 g/mol
• Exact Mass: 404.25
• IUPAC Name: 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid
• SMILES: COC(C)(C)CCCC(C)Cc1nn(-c2ccccc2F)c(C(C)C)c1C(=O)O
• InChI: InChI=1S/C23H33FN2O3/c1-15(2)21-20(22(27)28)18(14-16(3)10-9-13-23(4,5)29-6)25-26(21)19-12-8-7-11-17(19)24/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3,(H,27,28)
• InChIKey: NJLRGJGACNQTLC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid?

The IUPAC name of 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 5179314) is 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

What is the SMILES notation for 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid?

The canonical SMILES for 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid is COC(C)(C)CCCC(C)Cc1nn(-c2ccccc2F)c(C(C)C)c1C(=O)O.

What is the InChIKey of 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid?

The InChIKey is NJLRGJGACNQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-15(2)21-20(22(27)28)18(14-16(3)10-9-13-23(4,5)29-6)25-26(21)19-12-8-7-11-17(19)24/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3,(H,27,28).

What are the key properties of 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid?

1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 404.53 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 5179314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).