4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride

C7H9ClN4O2 — CID 138811050

IUPAC4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride
SMILESCCOC(=O)c1c([N+]#N)n[nH]c1C.[Cl-]
InChIInChI=1S/C7H8N4O2.ClH/c1-3-13-7(12)5-4(2)10-11-6(5)9-8;/h3H2,1-2H3;1H
InChIKeySJUCEOHTZSXSGD-UHFFFAOYSA-N
MW216.63 g/mol
LogP-1.62
Rot. Bonds2

About 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride

4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride (PubChem CID 138811050) has the molecular formula C7H9ClN4O2 and a molecular weight of 216.63 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride
PubChem CID138811050
Molecular FormulaC7H9ClN4O2
Molecular Weight216.63 g/mol
Exact Mass216.04
IUPAC Name4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride
SMILESCCOC(=O)c1c([N+]#N)n[nH]c1C.[Cl-]
InChIInChI=1S/C7H8N4O2.ClH/c1-3-13-7(12)5-4(2)10-11-6(5)9-8;/h3H2,1-2H3;1H
InChIKeySJUCEOHTZSXSGD-UHFFFAOYSA-N
XLogP-1.62
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride?
The IUPAC name of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride (CID 138811050) is 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride.
What is the SMILES notation for 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride?
The canonical SMILES for 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride is CCOC(=O)c1c([N+]#N)n[nH]c1C.[Cl-].
What is the InChIKey of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride?
The InChIKey is SJUCEOHTZSXSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2.ClH/c1-3-13-7(12)5-4(2)10-11-6(5)9-8;/h3H2,1-2H3;1H.
What are the key properties of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride?
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride has a molecular weight of 216.63 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-diazonium chloride is sourced from PubChem (CID 138811050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).