ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate

C10H15N5O2 — CID 164570531

IUPACethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1ccc(CN=[N+]=[N-])n1
InChIInChI=1S/C10H15N5O2/c1-4-17-9(16)10(2,3)15-6-5-8(13-15)7-12-14-11/h5-6H,4,7H2,1-3H3
InChIKeyRKJBALRISYQATC-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.99
Rot. Bonds5

About ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate (PubChem CID 164570531) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate
PubChem CID164570531
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Nameethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1ccc(CN=[N+]=[N-])n1
InChIInChI=1S/C10H15N5O2/c1-4-17-9(16)10(2,3)15-6-5-8(13-15)7-12-14-11/h5-6H,4,7H2,1-3H3
InChIKeyRKJBALRISYQATC-UHFFFAOYSA-N
XLogP1.99
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate
CID 154668909
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
CID 103972610
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
CID 103972554
2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
CID 122171661
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647
ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
ethyl 2-(2-azidoethylamino)-2-pyridin-2-ylpropanoate
CID 66189843
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
diethyl 2-azido-2-phenylpropanedioate
CID 14066098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate (CID 164570531) is ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1ccc(CN=[N+]=[N-])n1.
What is the InChIKey of ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is RKJBALRISYQATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-4-17-9(16)10(2,3)15-6-5-8(13-15)7-12-14-11/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 237.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 164570531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).