1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C17H20N6O3 — CID 137101516

IUPAC1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(CCC2CCCC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C17H20N6O3/c1-10-13-14(22(21-10)7-6-11-4-2-3-5-11)15(24)20-17(19-13)23-9-12(8-18-23)16(25)26/h8-9,11H,2-7H2,1H3,(H,25,26)(H,19,20,24)
InChIKeyDFFVKJGQFKSERN-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.89
Rot. Bonds5

About 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137101516) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137101516
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(CCC2CCCC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C17H20N6O3/c1-10-13-14(22(21-10)7-6-11-4-2-3-5-11)15(24)20-17(19-13)23-9-12(8-18-23)16(25)26/h8-9,11H,2-7H2,1H3,(H,25,26)(H,19,20,24)
InChIKeyDFFVKJGQFKSERN-UHFFFAOYSA-N
XLogP1.89
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137101516) is 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1nn(CCC2CCCC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.
What is the InChIKey of 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is DFFVKJGQFKSERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-10-13-14(22(21-10)7-6-11-4-2-3-5-11)15(24)20-17(19-13)23-9-12(8-18-23)16(25)26/h8-9,11H,2-7H2,1H3,(H,25,26)(H,19,20,24).
What are the key properties of 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclopentylethyl)-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137101516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).