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

C17H19FN6O3 — CID 137103431

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

1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137103431) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137103431
• Molecular Formula: C17H19FN6O3
• Molecular Weight: 374.38 g/mol
• Exact Mass: 374.15
• IUPAC Name: 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: C[C@@H](C1CCCCC1)n1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
• InChI: InChI=1S/C17H19FN6O3/c1-9(10-5-3-2-4-6-10)24-13-12(14(18)22-24)20-17(21-15(13)25)23-8-11(7-19-23)16(26)27/h7-10H,2-6H2,1H3,(H,26,27)(H,20,21,25)/t9-/m0/s1
• InChIKey: CSUMVFOMYVIAHO-VIFPVBQESA-N
• XLogP: 2.28
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• 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-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137103431) is 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](C1CCCCC1)n1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.

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

The InChIKey is CSUMVFOMYVIAHO-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19FN6O3/c1-9(10-5-3-2-4-6-10)24-13-12(14(18)22-24)20-17(21-15(13)25)23-8-11(7-19-23)16(26)27/h7-10H,2-6H2,1H3,(H,26,27)(H,20,21,25)/t9-/m0/s1.

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

1-[1-[(1S)-1-cyclohexylethyl]-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, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137103431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).