1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C17H19FN6O3 — CID 137048291

About 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137048291) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137048291
• Molecular Formula: C17H19FN6O3
• Molecular Weight: 374.38 g/mol
• Exact Mass: 374.15
• IUPAC Name: 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: CC1(C)CCC(n2nc(F)c3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)CC1
• InChI: InChI=1S/C17H19FN6O3/c1-17(2)5-3-10(4-6-17)24-12-11(13(18)22-24)20-16(21-14(12)25)23-8-9(7-19-23)15(26)27/h7-8,10H,3-6H2,1-2H3,(H,26,27)(H,20,21,25)
• InChIKey: AJAYGDBJSWQBJL-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.38
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137048291) is 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CC1(C)CCC(n2nc(F)c3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)CC1.

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

The InChIKey is AJAYGDBJSWQBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3/c1-17(2)5-3-10(4-6-17)24-12-11(13(18)22-24)20-16(21-14(12)25)23-8-9(7-19-23)15(26)27/h7-8,10H,3-6H2,1-2H3,(H,26,27)(H,20,21,25).

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

1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 374.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137048291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).