2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate

C12H10BrFN2O2 — CID 174783929

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
SMILESO=COCCc1cc(-c2ccc(F)c(Br)c2)n[nH]1
InChIInChI=1S/C12H10BrFN2O2/c13-10-5-8(1-2-11(10)14)12-6-9(15-16-12)3-4-18-7-17/h1-2,5-7H,3-4H2,(H,15,16)
InChIKeyIKPNPHDFWQCWCO-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.69
Rot. Bonds5

About 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate

2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate (PubChem CID 174783929) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
PubChem CID174783929
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
SMILESO=COCCc1cc(-c2ccc(F)c(Br)c2)n[nH]1
InChIInChI=1S/C12H10BrFN2O2/c13-10-5-8(1-2-11(10)14)12-6-9(15-16-12)3-4-18-7-17/h1-2,5-7H,3-4H2,(H,15,16)
InChIKeyIKPNPHDFWQCWCO-UHFFFAOYSA-N
XLogP2.69
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate (CID 174783929) is 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate is O=COCCc1cc(-c2ccc(F)c(Br)c2)n[nH]1.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
The InChIKey is IKPNPHDFWQCWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c13-10-5-8(1-2-11(10)14)12-6-9(15-16-12)3-4-18-7-17/h1-2,5-7H,3-4H2,(H,15,16).
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate has a molecular weight of 313.13 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate is sourced from PubChem (CID 174783929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).