4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid

C24H26N2O2 — CID 18990023

About 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid (PubChem CID 18990023) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid
• PubChem CID: 18990023
• Molecular Formula: C24H26N2O2
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.20
• IUPAC Name: 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3ccn(-c4ccc(C(=O)O)cc4)n3)ccc21
• InChI: InChI=1S/C24H26N2O2/c1-23(2)12-13-24(3,4)20-15-17(7-10-19(20)23)21-11-14-26(25-21)18-8-5-16(6-9-18)22(27)28/h5-11,14-15H,12-13H2,1-4H3,(H,27,28)
• InChIKey: KKOCAFNACQLECE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid?

The IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid (CID 18990023) is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3ccn(-c4ccc(C(=O)O)cc4)n3)ccc21.

What is the InChIKey of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid?

The InChIKey is KKOCAFNACQLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-23(2)12-13-24(3,4)20-15-17(7-10-19(20)23)21-11-14-26(25-21)18-8-5-16(6-9-18)22(27)28/h5-11,14-15H,12-13H2,1-4H3,(H,27,28).

What are the key properties of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid?

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 18990023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).