ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate

C17H20N4O3 — CID 136634363

IUPACethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCOCC2)c1/N=N/c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-2-24-17(22)16-15(20-18-13-6-4-3-5-7-13)14(19-21-16)12-8-10-23-11-9-12/h3-7,12H,2,8-11H2,1H3,(H,19,21)/b20-18+
InChIKeyOPBAUVPGLSJBIT-CZIZESTLSA-N
MW328.37 g/mol
LogP3.90
Rot. Bonds5

About ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate

ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate (PubChem CID 136634363) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
PubChem CID136634363
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCOCC2)c1/N=N/c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-2-24-17(22)16-15(20-18-13-6-4-3-5-7-13)14(19-21-16)12-8-10-23-11-9-12/h3-7,12H,2,8-11H2,1H3,(H,19,21)/b20-18+
InChIKeyOPBAUVPGLSJBIT-CZIZESTLSA-N
XLogP3.90
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate (CID 136634363) is ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CCOCC2)c1/N=N/c1ccccc1.
What is the InChIKey of ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
The InChIKey is OPBAUVPGLSJBIT-CZIZESTLSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-24-17(22)16-15(20-18-13-6-4-3-5-7-13)14(19-21-16)12-8-10-23-11-9-12/h3-7,12H,2,8-11H2,1H3,(H,19,21)/b20-18+.
What are the key properties of ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(oxan-4-yl)-4-phenyldiazenyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 136634363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).