5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole

C13H14N2O — CID 89362436

IUPAC5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole
SMILESC=CCOCc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C13H14N2O/c1-2-8-16-10-11-4-3-5-12(9-11)13-6-7-14-15-13/h2-7,9H,1,8,10H2,(H,14,15)
InChIKeyLAIZYZITRCRENQ-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.78
Rot. Bonds5

About 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole

5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole (PubChem CID 89362436) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole
PubChem CID89362436
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole
SMILESC=CCOCc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C13H14N2O/c1-2-8-16-10-11-4-3-5-12(9-11)13-6-7-14-15-13/h2-7,9H,1,8,10H2,(H,14,15)
InChIKeyLAIZYZITRCRENQ-UHFFFAOYSA-N
XLogP2.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole?
The IUPAC name of 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole (CID 89362436) is 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole is C=CCOCc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole?
The InChIKey is LAIZYZITRCRENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-8-16-10-11-4-3-5-12(9-11)13-6-7-14-15-13/h2-7,9H,1,8,10H2,(H,14,15).
What are the key properties of 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole?
5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole has a molecular weight of 214.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(prop-2-enoxymethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 89362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).