1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C15H15N5O3 — CID 135832642

IUPAC1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C15H15N5O3/c1-3-6-10-12-13(19(2)18-10)15(21)17-14(16-12)9-7-4-5-8-11(9)20(22)23/h4-5,7-8H,3,6H2,1-2H3,(H,16,17,21)
InChIKeyYCUPRYDDWADPAJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.18
Rot. Bonds4

About 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135832642) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135832642
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C15H15N5O3/c1-3-6-10-12-13(19(2)18-10)15(21)17-14(16-12)9-7-4-5-8-11(9)20(22)23/h4-5,7-8H,3,6H2,1-2H3,(H,16,17,21)
InChIKeyYCUPRYDDWADPAJ-UHFFFAOYSA-N
XLogP2.18
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135832642) is 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YCUPRYDDWADPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-3-6-10-12-13(19(2)18-10)15(21)17-14(16-12)9-7-4-5-8-11(9)20(22)23/h4-5,7-8H,3,6H2,1-2H3,(H,16,17,21).
What are the key properties of 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 313.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-nitrophenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135832642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).