1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C18H19FN6O3 — CID 137095077

IUPAC1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(F)nn(CC4CCC5(CC4)CC5)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H19FN6O3/c19-14-12-13(24(23-14)8-10-1-3-18(4-2-10)5-6-18)15(26)22-17(21-12)25-9-11(7-20-25)16(27)28/h7,9-10H,1-6,8H2,(H,27,28)(H,21,22,26)
InChIKeyZYBDCXNYIABHDJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.11
Rot. Bonds4

About 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137095077) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137095077
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC Name1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(F)nn(CC4CCC5(CC4)CC5)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H19FN6O3/c19-14-12-13(24(23-14)8-10-1-3-18(4-2-10)5-6-18)15(26)22-17(21-12)25-9-11(7-20-25)16(27)28/h7,9-10H,1-6,8H2,(H,27,28)(H,21,22,26)
InChIKeyZYBDCXNYIABHDJ-UHFFFAOYSA-N
XLogP2.11
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137095077) is 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3c(F)nn(CC4CCC5(CC4)CC5)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is ZYBDCXNYIABHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c19-14-12-13(24(23-14)8-10-1-3-18(4-2-10)5-6-18)15(26)22-17(21-12)25-9-11(7-20-25)16(27)28/h7,9-10H,1-6,8H2,(H,27,28)(H,21,22,26).
What are the key properties of 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 386.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137095077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).