1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C23H20N6O3 — CID 137064139

About 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137064139) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137064139
• Molecular Formula: C23H20N6O3
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: Cc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)ccc2c1C
• InChI: InChI=1S/C23H20N6O3/c1-13-3-5-16-9-15(4-6-18(16)14(13)2)7-8-28-20-19(11-25-28)26-23(27-21(20)30)29-12-17(10-24-29)22(31)32/h3-6,9-12H,7-8H2,1-2H3,(H,31,32)(H,26,27,30)
• InChIKey: WJYZQKDNKSGZTM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137064139) is 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)ccc2c1C.

What is the InChIKey of 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The InChIKey is WJYZQKDNKSGZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-13-3-5-16-9-15(4-6-18(16)14(13)2)7-8-28-20-19(11-25-28)26-23(27-21(20)30)29-12-17(10-24-29)22(31)32/h3-6,9-12H,7-8H2,1-2H3,(H,31,32)(H,26,27,30).

What are the key properties of 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137064139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).