1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione

C20H24N6O6 — CID 23938326

IUPAC1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1c(N1CCCCC1)nn2CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N6O6/c1-23-16-17(19(28)21-20(23)29)25(22-18(16)24-9-3-2-4-10-24)11-14(27)12-32-15-7-5-13(6-8-15)26(30)31/h5-8,14,27H,2-4,9-12H2,1H3,(H,21,28,29)
InChIKeyYEZCOPJAHGSNEW-UHFFFAOYSA-N
MW444.45 g/mol
LogP0.76
Rot. Bonds7

About 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione

1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione (PubChem CID 23938326) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione
PubChem CID23938326
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Name1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1c(N1CCCCC1)nn2CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N6O6/c1-23-16-17(19(28)21-20(23)29)25(22-18(16)24-9-3-2-4-10-24)11-14(27)12-32-15-7-5-13(6-8-15)26(30)31/h5-8,14,27H,2-4,9-12H2,1H3,(H,21,28,29)
InChIKeyYEZCOPJAHGSNEW-UHFFFAOYSA-N
XLogP0.76
TPSA148.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione?
The IUPAC name of 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione (CID 23938326) is 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione.
What is the SMILES notation for 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione?
The canonical SMILES for 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione is Cn1c(=O)[nH]c(=O)c2c1c(N1CCCCC1)nn2CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione?
The InChIKey is YEZCOPJAHGSNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6/c1-23-16-17(19(28)21-20(23)29)25(22-18(16)24-9-3-2-4-10-24)11-14(27)12-32-15-7-5-13(6-8-15)26(30)31/h5-8,14,27H,2-4,9-12H2,1H3,(H,21,28,29).
What are the key properties of 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione?
1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione has a molecular weight of 444.45 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione is sourced from PubChem (CID 23938326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).