ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate

C11H19N5O2 — CID 135478738

IUPACethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
SMILESCCCCN(C)/N=N/c1[nH]ncc1C(=O)OCC
InChIInChI=1S/C11H19N5O2/c1-4-6-7-16(3)15-14-10-9(8-12-13-10)11(17)18-5-2/h8H,4-7H2,1-3H3,(H,12,13)/b15-14+
InChIKeyCWYXGQNFQVKDRZ-CCEZHUSRSA-N
MW253.31 g/mol
LogP2.32
Rot. Bonds7

About ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate (PubChem CID 135478738) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
PubChem CID135478738
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Nameethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
SMILESCCCCN(C)/N=N/c1[nH]ncc1C(=O)OCC
InChIInChI=1S/C11H19N5O2/c1-4-6-7-16(3)15-14-10-9(8-12-13-10)11(17)18-5-2/h8H,4-7H2,1-3H3,(H,12,13)/b15-14+
InChIKeyCWYXGQNFQVKDRZ-CCEZHUSRSA-N
XLogP2.32
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.32
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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Related Compounds

ethyl 3-amino-1H-pyrazole-4-carboxylate
CID 81472
Methyl 3-amino-1H-pyrazole-4-carboxylate
CID 272904
Pyrazole-4-carboxylic acid, 5-(N,N-dimethylformimidoyl)-, ethyl ester
CID 9554631
Pyrazole-4-carboxamide, 3-(3-butyl-3-methyl-1-triazeno)-
CID 135666434
Ethyl-3-(2-carbethoxy-2-cyanoethenyl)amino-1H-pyrazole-4-carboxylate
CID 3797861
Ethyl 5-(formylamino)-1H-pyrazole-4-carboxylate
CID 13926581
Pyrazole-4-carboxylic acid, 5-(N,N,1-trimethylformimidoyl)-, ethyl ester
CID 9588007
Pyrazole-4-carboxylic acid, 5-((1-methyl-2-pyrrolidinylidene)amino)-, ethyl ester
CID 9588008
Pyrazole-4-carboxylic acid, 5-((1-methyl-2-piperidylidene)amino)-, ethyl ester
CID 9588009
Pyrazole-4-carboxylic acid, 5-((1-methylhexahydro-1H-azepin-2-ylidene)amino)-, ethyl ester
CID 9588010
ethyl 5-(butylcarbamothioylamino)-1H-pyrazole-4-carboxylate
CID 76311929
ethyl 5-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
CID 135478745

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate (CID 135478738) is ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate is CCCCN(C)/N=N/c1[nH]ncc1C(=O)OCC.
What is the InChIKey of ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The InChIKey is CWYXGQNFQVKDRZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-4-6-7-16(3)15-14-10-9(8-12-13-10)11(17)18-5-2/h8H,4-7H2,1-3H3,(H,12,13)/b15-14+.
What are the key properties of ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 253.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[butyl(methyl)amino]diazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135478738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).