[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate

C13H11N5O2 — CID 75484930

IUPAC[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)Oc1cccc(-n2ccnn2)c1
InChIInChI=1S/C13H11N5O2/c1-17-12(5-6-15-17)13(19)20-11-4-2-3-10(9-11)18-8-7-14-16-18/h2-9H,1H3
InChIKeyXMWAILLOAVENDD-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.22
Rot. Bonds3

About [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate

[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate (PubChem CID 75484930) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate
PubChem CID75484930
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)Oc1cccc(-n2ccnn2)c1
InChIInChI=1S/C13H11N5O2/c1-17-12(5-6-15-17)13(19)20-11-4-2-3-10(9-11)18-8-7-14-16-18/h2-9H,1H3
InChIKeyXMWAILLOAVENDD-UHFFFAOYSA-N
XLogP1.22
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate?
The IUPAC name of [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate (CID 75484930) is [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate?
The canonical SMILES for [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate is Cn1nccc1C(=O)Oc1cccc(-n2ccnn2)c1.
What is the InChIKey of [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate?
The InChIKey is XMWAILLOAVENDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-17-12(5-6-15-17)13(19)20-11-4-2-3-10(9-11)18-8-7-14-16-18/h2-9H,1H3.
What are the key properties of [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate?
[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 75484930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).