ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H14N4O5 — CID 67095557

IUPACethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(=O)cc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H14N4O5/c1-3-25-16(22)14-9(2)18-19-13(21)8-12(17-15(14)19)10-5-4-6-11(7-10)20(23)24/h4-8,18H,3H2,1-2H3
InChIKeyKSONMYBUOQZKEP-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67095557) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67095557
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Nameethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(=O)cc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H14N4O5/c1-3-25-16(22)14-9(2)18-19-13(21)8-12(17-15(14)19)10-5-4-6-11(7-10)20(23)24/h4-8,18H,3H2,1-2H3
InChIKeyKSONMYBUOQZKEP-UHFFFAOYSA-N
XLogP2.08
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.08
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 ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67095557) is ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C)[nH]n2c(=O)cc(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KSONMYBUOQZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-3-25-16(22)14-9(2)18-19-13(21)8-12(17-15(14)19)10-5-4-6-11(7-10)20(23)24/h4-8,18H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67095557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).