4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole

C13H14BrFN2O — CID 67073695

IUPAC4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole
SMILESCCOCCn1cc(Br)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14BrFN2O/c1-2-18-8-7-17-9-12(14)13(16-17)10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3
InChIKeyPHZZOIAVOGQZKC-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.49
Rot. Bonds5

About 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole

4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole (PubChem CID 67073695) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole
PubChem CID67073695
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole
SMILESCCOCCn1cc(Br)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14BrFN2O/c1-2-18-8-7-17-9-12(14)13(16-17)10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3
InChIKeyPHZZOIAVOGQZKC-UHFFFAOYSA-N
XLogP3.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole?
The IUPAC name of 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole (CID 67073695) is 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole?
The canonical SMILES for 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole is CCOCCn1cc(Br)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole?
The InChIKey is PHZZOIAVOGQZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-2-18-8-7-17-9-12(14)13(16-17)10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole?
4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole has a molecular weight of 313.17 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-ethoxyethyl)-3-(4-fluorophenyl)pyrazole is sourced from PubChem (CID 67073695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).