1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C19H21FN6O3 — CID 137062561

IUPAC1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(F)nn(CC4CCC5(CCC5)CC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H21FN6O3/c20-15-13-14(16(27)23-18(22-13)26-10-12(8-21-26)17(28)29)25(24-15)9-11-2-6-19(7-3-11)4-1-5-19/h8,10-11H,1-7,9H2,(H,28,29)(H,22,23,27)
InChIKeyNTHGFOLSOGXEHH-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.50
Rot. Bonds4

About 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137062561) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137062561
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(F)nn(CC4CCC5(CCC5)CC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H21FN6O3/c20-15-13-14(16(27)23-18(22-13)26-10-12(8-21-26)17(28)29)25(24-15)9-11-2-6-19(7-3-11)4-1-5-19/h8,10-11H,1-7,9H2,(H,28,29)(H,22,23,27)
InChIKeyNTHGFOLSOGXEHH-UHFFFAOYSA-N
XLogP2.50
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.50
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[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137062561) is 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-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[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3c(F)nn(CC4CCC5(CCC5)CC4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is NTHGFOLSOGXEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c20-15-13-14(16(27)23-18(22-13)26-10-12(8-21-26)17(28)29)25(24-15)9-11-2-6-19(7-3-11)4-1-5-19/h8,10-11H,1-7,9H2,(H,28,29)(H,22,23,27).
What are the key properties of 1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 2.50, 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[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137062561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).