ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate

C7H9N5O2 — CID 135590644

IUPACethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n[nH]c1N=[N+]=[N-]
InChIInChI=1S/C7H9N5O2/c1-3-14-7(13)5-4(2)9-10-6(5)11-12-8/h3H2,1-2H3,(H,9,10)
InChIKeyRTPSDLIBPPZBGD-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.84
Rot. Bonds3

About ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate

ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate (PubChem CID 135590644) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate
PubChem CID135590644
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Nameethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n[nH]c1N=[N+]=[N-]
InChIInChI=1S/C7H9N5O2/c1-3-14-7(13)5-4(2)9-10-6(5)11-12-8/h3H2,1-2H3,(H,9,10)
InChIKeyRTPSDLIBPPZBGD-UHFFFAOYSA-N
XLogP1.84
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate (CID 135590644) is ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C)n[nH]c1N=[N+]=[N-].
What is the InChIKey of ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is RTPSDLIBPPZBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c1-3-14-7(13)5-4(2)9-10-6(5)11-12-8/h3H2,1-2H3,(H,9,10).
What are the key properties of ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate?
ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 195.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-azido-3-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135590644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).