ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate

C13H22N6O2 — CID 103572230

IUPACethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate
SMILESCCCn1cc(C(NCCCN=[N+]=[N-])C(=O)OCC)cn1
InChIInChI=1S/C13H22N6O2/c1-3-8-19-10-11(9-17-19)12(13(20)21-4-2)15-6-5-7-16-18-14/h9-10,12,15H,3-8H2,1-2H3
InChIKeyOQNUTOYPMWKYCG-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.19
Rot. Bonds10

About ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate

ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate (PubChem CID 103572230) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate
PubChem CID103572230
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Nameethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate
SMILESCCCn1cc(C(NCCCN=[N+]=[N-])C(=O)OCC)cn1
InChIInChI=1S/C13H22N6O2/c1-3-8-19-10-11(9-17-19)12(13(20)21-4-2)15-6-5-7-16-18-14/h9-10,12,15H,3-8H2,1-2H3
InChIKeyOQNUTOYPMWKYCG-UHFFFAOYSA-N
XLogP2.19
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate (CID 103572230) is ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate is CCCn1cc(C(NCCCN=[N+]=[N-])C(=O)OCC)cn1.
What is the InChIKey of ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate?
The InChIKey is OQNUTOYPMWKYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-3-8-19-10-11(9-17-19)12(13(20)21-4-2)15-6-5-7-16-18-14/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate?
ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate has a molecular weight of 294.36 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate is sourced from PubChem (CID 103572230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).