ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C17H17N7O5 — CID 135983901

IUPACethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N7O5/c1-4-29-16(27)10-9-19-24(11-7-5-6-8-18-11)13(10)21-20-12-14(25)22(2)17(28)23(3)15(12)26/h5-9,25H,4H2,1-3H3/b21-20+
InChIKeyJQTAQGTXLDBLDQ-QZQOTICOSA-N
MW399.37 g/mol
LogP0.96
Rot. Bonds5

About ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 135983901) has the molecular formula C17H17N7O5 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID135983901
Molecular FormulaC17H17N7O5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Nameethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N7O5/c1-4-29-16(27)10-9-19-24(11-7-5-6-8-18-11)13(10)21-20-12-14(25)22(2)17(28)23(3)15(12)26/h5-9,25H,4H2,1-3H3/b21-20+
InChIKeyJQTAQGTXLDBLDQ-QZQOTICOSA-N
XLogP0.96
TPSA145.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 135983901) is ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is JQTAQGTXLDBLDQ-QZQOTICOSA-N. The full InChI is InChI=1S/C17H17N7O5/c1-4-29-16(27)10-9-19-24(11-7-5-6-8-18-11)13(10)21-20-12-14(25)22(2)17(28)23(3)15(12)26/h5-9,25H,4H2,1-3H3/b21-20+.
What are the key properties of ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135983901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).