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

C23H20N6O3 — CID 137083353

IUPAC1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)ccc2c1
InChIInChI=1S/C23H20N6O3/c1-2-14-3-5-17-10-15(4-6-16(17)9-14)7-8-28-20-19(12-25-28)26-23(27-21(20)30)29-13-18(11-24-29)22(31)32/h3-6,9-13H,2,7-8H2,1H3,(H,31,32)(H,26,27,30)
InChIKeyPIKQIBDIDXDIHR-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.96
Rot. Bonds6

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

1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137083353) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137083353
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)ccc2c1
InChIInChI=1S/C23H20N6O3/c1-2-14-3-5-17-10-15(4-6-16(17)9-14)7-8-28-20-19(12-25-28)26-23(27-21(20)30)29-13-18(11-24-29)22(31)32/h3-6,9-13H,2,7-8H2,1H3,(H,31,32)(H,26,27,30)
InChIKeyPIKQIBDIDXDIHR-UHFFFAOYSA-N
XLogP2.96
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137083353) is 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CCc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)ccc2c1.
What is the InChIKey of 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is PIKQIBDIDXDIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-2-14-3-5-17-10-15(4-6-16(17)9-14)7-8-28-20-19(12-25-28)26-23(27-21(20)30)29-13-18(11-24-29)22(31)32/h3-6,9-13H,2,7-8H2,1H3,(H,31,32)(H,26,27,30).
What are the key properties of 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137083353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).