1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H19N5O4 — CID 135513951

IUPAC1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIInChI=1S/C17H19N5O4/c1-4-8-26-13-7-6-11(22(24)25)9-12(13)15-18-16-14(17(23)19-15)10(3)20-21(16)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,18,19,23)
InChIKeyDRKXFOGKAMGWJN-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.81
Rot. Bonds6

About 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135513951) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135513951
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIInChI=1S/C17H19N5O4/c1-4-8-26-13-7-6-11(22(24)25)9-12(13)15-18-16-14(17(23)19-15)10(3)20-21(16)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,18,19,23)
InChIKeyDRKXFOGKAMGWJN-UHFFFAOYSA-N
XLogP2.81
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135513951) is 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1.
What is the InChIKey of 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DRKXFOGKAMGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-4-8-26-13-7-6-11(22(24)25)9-12(13)15-18-16-14(17(23)19-15)10(3)20-21(16)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,18,19,23).
What are the key properties of 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 357.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135513951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).