4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole

C14H14N2O — CID 166449783

IUPAC4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole
SMILESC#Cc1nn(C)cc1-c1ccc(OCC)cc1
InChIInChI=1S/C14H14N2O/c1-4-14-13(10-16(3)15-14)11-6-8-12(9-7-11)17-5-2/h1,6-10H,5H2,2-3H3
InChIKeyMJMYIDIZPVNVAM-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.47
Rot. Bonds3

About 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole

4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole (PubChem CID 166449783) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole
PubChem CID166449783
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole
SMILESC#Cc1nn(C)cc1-c1ccc(OCC)cc1
InChIInChI=1S/C14H14N2O/c1-4-14-13(10-16(3)15-14)11-6-8-12(9-7-11)17-5-2/h1,6-10H,5H2,2-3H3
InChIKeyMJMYIDIZPVNVAM-UHFFFAOYSA-N
XLogP2.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole (CID 166449783) is 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole is C#Cc1nn(C)cc1-c1ccc(OCC)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole?
The InChIKey is MJMYIDIZPVNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-4-14-13(10-16(3)15-14)11-6-8-12(9-7-11)17-5-2/h1,6-10H,5H2,2-3H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole?
4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole has a molecular weight of 226.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole is sourced from PubChem (CID 166449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).