ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate

C10H17N5O4 — CID 137309402

IUPACethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=N/N(CCO)CCO
InChIInChI=1S/C10H17N5O4/c1-2-19-10(18)8-7-11-12-9(8)13-14-15(3-5-16)4-6-17/h7,16-17H,2-6H2,1H3,(H,11,12)/b14-13+
InChIKeyCCAQSBQSKCASRI-BUHFOSPRSA-N
MW271.28 g/mol
LogP-0.13
Rot. Bonds8

About ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate (PubChem CID 137309402) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
PubChem CID137309402
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Nameethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=N/N(CCO)CCO
InChIInChI=1S/C10H17N5O4/c1-2-19-10(18)8-7-11-12-9(8)13-14-15(3-5-16)4-6-17/h7,16-17H,2-6H2,1H3,(H,11,12)/b14-13+
InChIKeyCCAQSBQSKCASRI-BUHFOSPRSA-N
XLogP-0.13
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate (CID 137309402) is ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1/N=N/N(CCO)CCO.
What is the InChIKey of ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
The InChIKey is CCAQSBQSKCASRI-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H17N5O4/c1-2-19-10(18)8-7-11-12-9(8)13-14-15(3-5-16)4-6-17/h7,16-17H,2-6H2,1H3,(H,11,12)/b14-13+.
What are the key properties of ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 271.28 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[bis(2-hydroxyethyl)amino]diazenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 137309402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).