3-phenylpropyl pyrazole-1-carboxylate

C13H14N2O2 — CID 15190816

IUPAC3-phenylpropyl pyrazole-1-carboxylate
SMILESO=C(OCCCc1ccccc1)n1cccn1
InChIInChI=1S/C13H14N2O2/c16-13(15-10-5-9-14-15)17-11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2
InChIKeyTUOXYFPVDRIDDL-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.50
Rot. Bonds4

About 3-phenylpropyl pyrazole-1-carboxylate

3-phenylpropyl pyrazole-1-carboxylate (PubChem CID 15190816) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-phenylpropyl pyrazole-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl pyrazole-1-carboxylate
PubChem CID15190816
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-phenylpropyl pyrazole-1-carboxylate
SMILESO=C(OCCCc1ccccc1)n1cccn1
InChIInChI=1S/C13H14N2O2/c16-13(15-10-5-9-14-15)17-11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2
InChIKeyTUOXYFPVDRIDDL-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl pyrazole-1-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 3-phenylpropyl pyrazole-1-carboxylate?
The IUPAC name of 3-phenylpropyl pyrazole-1-carboxylate (CID 15190816) is 3-phenylpropyl pyrazole-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl pyrazole-1-carboxylate?
The canonical SMILES for 3-phenylpropyl pyrazole-1-carboxylate is O=C(OCCCc1ccccc1)n1cccn1.
What is the InChIKey of 3-phenylpropyl pyrazole-1-carboxylate?
The InChIKey is TUOXYFPVDRIDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(15-10-5-9-14-15)17-11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2.
What are the key properties of 3-phenylpropyl pyrazole-1-carboxylate?
3-phenylpropyl pyrazole-1-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl pyrazole-1-carboxylate is sourced from PubChem (CID 15190816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).