methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride

C8H14ClN5O3 — CID 135539449

IUPACmethyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn[nH]c1/N=N/N(C)CCO.Cl
InChIInChI=1S/C8H13N5O3.ClH/c1-13(3-4-14)12-11-7-6(5-9-10-7)8(15)16-2;/h5,14H,3-4H2,1-2H3,(H,9,10);1H/b12-11+;
InChIKeyDIGCPLCTRLOWFF-CALJPSDSSA-N
MW263.69 g/mol
LogP0.54
Rot. Bonds5

About methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride

methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride (PubChem CID 135539449) has the molecular formula C8H14ClN5O3 and a molecular weight of 263.69 g/mol. Its IUPAC name is methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride
PubChem CID135539449
Molecular FormulaC8H14ClN5O3
Molecular Weight263.69 g/mol
Exact Mass263.08
IUPAC Namemethyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn[nH]c1/N=N/N(C)CCO.Cl
InChIInChI=1S/C8H13N5O3.ClH/c1-13(3-4-14)12-11-7-6(5-9-10-7)8(15)16-2;/h5,14H,3-4H2,1-2H3,(H,9,10);1H/b12-11+;
InChIKeyDIGCPLCTRLOWFF-CALJPSDSSA-N
XLogP0.54
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride (CID 135539449) is methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride is COC(=O)c1cn[nH]c1/N=N/N(C)CCO.Cl.
What is the InChIKey of methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride?
The InChIKey is DIGCPLCTRLOWFF-CALJPSDSSA-N. The full InChI is InChI=1S/C8H13N5O3.ClH/c1-13(3-4-14)12-11-7-6(5-9-10-7)8(15)16-2;/h5,14H,3-4H2,1-2H3,(H,9,10);1H/b12-11+;.
What are the key properties of methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride?
methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride has a molecular weight of 263.69 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-[2-hydroxyethyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 135539449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).