[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate

C13H11N5O2 — CID 167914291

IUPAC[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(-n3ccnn3)cc2)cn1
InChIInChI=1S/C13H11N5O2/c1-17-9-10(8-15-17)13(19)20-12-4-2-11(3-5-12)18-7-6-14-16-18/h2-9H,1H3
InChIKeyHGRLULNKJKBZNT-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.22
Rot. Bonds3

About [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate

[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate (PubChem CID 167914291) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate
PubChem CID167914291
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(-n3ccnn3)cc2)cn1
InChIInChI=1S/C13H11N5O2/c1-17-9-10(8-15-17)13(19)20-12-4-2-11(3-5-12)18-7-6-14-16-18/h2-9H,1H3
InChIKeyHGRLULNKJKBZNT-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'}

Analyze [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate (CID 167914291) is [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccc(-n3ccnn3)cc2)cn1.
What is the InChIKey of [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is HGRLULNKJKBZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-17-9-10(8-15-17)13(19)20-12-4-2-11(3-5-12)18-7-6-14-16-18/h2-9H,1H3.
What are the key properties of [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate?
[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-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 [4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 167914291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).