methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate

C7H11N5O2 — CID 135478722

IUPACmethyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1/N=N/N(C)C
InChIInChI=1S/C7H11N5O2/c1-12(2)11-10-6-5(4-8-9-6)7(13)14-3/h4H,1-3H3,(H,8,9)/b11-10+
InChIKeyQIMZCVYXURKFJA-ZHACJKMWSA-N
MW197.20 g/mol
LogP0.76
Rot. Bonds3

About methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate

methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate (PubChem CID 135478722) has the molecular formula C7H11N5O2 and a molecular weight of 197.20 g/mol. Its IUPAC name is methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate
PubChem CID135478722
Molecular FormulaC7H11N5O2
Molecular Weight197.20 g/mol
Exact Mass197.09
IUPAC Namemethyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1/N=N/N(C)C
InChIInChI=1S/C7H11N5O2/c1-12(2)11-10-6-5(4-8-9-6)7(13)14-3/h4H,1-3H3,(H,8,9)/b11-10+
InChIKeyQIMZCVYXURKFJA-ZHACJKMWSA-N
XLogP0.76
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 50.76
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'}, {'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)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate (CID 135478722) is methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1/N=N/N(C)C.
What is the InChIKey of methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate?
The InChIKey is QIMZCVYXURKFJA-ZHACJKMWSA-N. The full InChI is InChI=1S/C7H11N5O2/c1-12(2)11-10-6-5(4-8-9-6)7(13)14-3/h4H,1-3H3,(H,8,9)/b11-10+.
What are the key properties of methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate?
methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 197.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-dimethylaminodiazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135478722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).