methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate

C8H9N5O2 — CID 169461710

IUPACmethyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C=CCN=[N+]=[N-]
InChIInChI=1S/C8H9N5O2/c1-15-8(14)7-6(5-11-12-7)3-2-4-10-13-9/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyGMZASIXOTMYVJL-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.52
Rot. Bonds4

About methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate

methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate (PubChem CID 169461710) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate
PubChem CID169461710
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Namemethyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C=CCN=[N+]=[N-]
InChIInChI=1S/C8H9N5O2/c1-15-8(14)7-6(5-11-12-7)3-2-4-10-13-9/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyGMZASIXOTMYVJL-UHFFFAOYSA-N
XLogP1.52
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.52
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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Related Compounds

4-(3-azidoprop-1-enyl)-1H-pyrazol-5-amine
CID 169461227
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate
CID 169462355
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
CID 169461595
4-(3-azidoprop-1-enyl)-1H-indazole
CID 169461875
5-(3-azidoprop-1-enyl)-2-chloro-4-methylpyrimidine
CID 169461396
5-(3-azidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169462114
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
2-[2-(3-azidoprop-1-enyl)-4-methoxyphenyl]acetic acid
CID 169462559
6-(3-azidoprop-1-enyl)-1H-pyrazolo[4,5-b]pyridine
CID 169461887
3-(3-azidoprop-1-enyl)-6-methoxy-2-methylpyridine
CID 169461835

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate (CID 169461710) is methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1C=CCN=[N+]=[N-].
What is the InChIKey of methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate?
The InChIKey is GMZASIXOTMYVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-15-8(14)7-6(5-11-12-7)3-2-4-10-13-9/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate?
methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate has a molecular weight of 207.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 169461710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).