2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid

C26H28N6O3 — CID 170423534

About 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid

2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid (PubChem CID 170423534) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid
• PubChem CID: 170423534
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)n1cc(N2CCN(c3ccc4nnc(-c5ccccc5O)cc4c3)CC2)cn1
• InChI: InChI=1S/C26H28N6O3/c1-17(2)25(26(34)35)32-16-20(15-27-32)31-11-9-30(10-12-31)19-7-8-22-18(13-19)14-23(29-28-22)21-5-3-4-6-24(21)33/h3-8,13-17,25,33H,9-12H2,1-2H3,(H,34,35)
• InChIKey: LNQYECOJNIYNPW-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid (CID 170423534) is 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1cc(N2CCN(c3ccc4nnc(-c5ccccc5O)cc4c3)CC2)cn1.

What is the InChIKey of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?

The InChIKey is LNQYECOJNIYNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17(2)25(26(34)35)32-16-20(15-27-32)31-11-9-30(10-12-31)19-7-8-22-18(13-19)14-23(29-28-22)21-5-3-4-6-24(21)33/h3-8,13-17,25,33H,9-12H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid?

2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 472.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170423534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).