ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate

C13H14N4O2 — CID 137286717

IUPACethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C13H14N4O2/c1-3-19-13(18)12-11(9(2)14-17-12)16-15-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,17)/b16-15+
InChIKeyCQLKHRZRQMXMEE-FOCLMDBBSA-N
MW258.28 g/mol
LogP3.31
Rot. Bonds4

About ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate

ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate (PubChem CID 137286717) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
PubChem CID137286717
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nameethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C13H14N4O2/c1-3-19-13(18)12-11(9(2)14-17-12)16-15-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,17)/b16-15+
InChIKeyCQLKHRZRQMXMEE-FOCLMDBBSA-N
XLogP3.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate (CID 137286717) is ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C)c1/N=N/c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
The InChIKey is CQLKHRZRQMXMEE-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-3-19-13(18)12-11(9(2)14-17-12)16-15-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,17)/b16-15+.
What are the key properties of ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate?
ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyldiazenyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 137286717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).