1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C21H16N6O3 — CID 137130591

About 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137130591) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137130591
• Molecular Formula: C21H16N6O3
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.13
• IUPAC Name: 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: Cc1nn(Cc2ccc3ccccc3c2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
• InChI: InChI=1S/C21H16N6O3/c1-12-17-18(19(28)24-21(23-17)27-11-16(9-22-27)20(29)30)26(25-12)10-13-6-7-14-4-2-3-5-15(14)8-13/h2-9,11H,10H2,1H3,(H,29,30)(H,23,24,28)
• InChIKey: JRAVCTCBMROFTC-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137130591) is 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1nn(Cc2ccc3ccccc3c2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.

What is the InChIKey of 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The InChIKey is JRAVCTCBMROFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-12-17-18(19(28)24-21(23-17)27-11-16(9-22-27)20(29)30)26(25-12)10-13-6-7-14-4-2-3-5-15(14)8-13/h2-9,11H,10H2,1H3,(H,29,30)(H,23,24,28).

What are the key properties of 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137130591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).