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

C16H17N5O4 — CID 135536783

IUPAC1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C16H17N5O4/c1-4-7-25-12-6-5-10(21(23)24)8-11(12)14-17-15-13(16(22)18-14)9(2)19-20(15)3/h5-6,8H,4,7H2,1-3H3,(H,17,18,22)
InChIKeyJKSKMEXKYFYHOV-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.33
Rot. Bonds5

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

1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135536783) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135536783
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C16H17N5O4/c1-4-7-25-12-6-5-10(21(23)24)8-11(12)14-17-15-13(16(22)18-14)9(2)19-20(15)3/h5-6,8H,4,7H2,1-3H3,(H,17,18,22)
InChIKeyJKSKMEXKYFYHOV-UHFFFAOYSA-N
XLogP2.33
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.33
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 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135536783) is 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc([N+](=O)[O-])cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JKSKMEXKYFYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-4-7-25-12-6-5-10(21(23)24)8-11(12)14-17-15-13(16(22)18-14)9(2)19-20(15)3/h5-6,8H,4,7H2,1-3H3,(H,17,18,22).
What are the key properties of 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 343.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(5-nitro-2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135536783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).