1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C23H24N6O3 — CID 144577802

About 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 144577802) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 144577802
• Molecular Formula: C23H24N6O3
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.19
• IUPAC Name: 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: Cc1cc2c(cc1OCCCn1ncc3nc(-n4cc(C(=O)O)cn4)ncc31)CCCC2
• InChI: InChI=1S/C23H24N6O3/c1-15-9-16-5-2-3-6-17(16)10-21(15)32-8-4-7-28-20-13-24-23(27-19(20)12-26-28)29-14-18(11-25-29)22(30)31/h9-14H,2-8H2,1H3,(H,30,31)
• InChIKey: SOCFGJNCYDPDNV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 144577802) is 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1cc2c(cc1OCCCn1ncc3nc(-n4cc(C(=O)O)cn4)ncc31)CCCC2.

What is the InChIKey of 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The InChIKey is SOCFGJNCYDPDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-15-9-16-5-2-3-6-17(16)10-21(15)32-8-4-7-28-20-13-24-23(27-19(20)12-26-28)29-14-18(11-25-29)22(30)31/h9-14H,2-8H2,1H3,(H,30,31).

What are the key properties of 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 144577802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).