methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate

C11H8BrFN2O2 — CID 82635283

IUPACmethyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C11H8BrFN2O2/c1-17-11(16)10-5-9(14-15-10)7-4-6(12)2-3-8(7)13/h2-5H,1H3,(H,14,15)
InChIKeyGWEPRIXAUJBORT-UHFFFAOYSA-N
MW299.10 g/mol
LogP2.76
Rot. Bonds2

About methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate

methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 82635283) has the molecular formula C11H8BrFN2O2 and a molecular weight of 299.10 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID82635283
Molecular FormulaC11H8BrFN2O2
Molecular Weight299.10 g/mol
Exact Mass297.98
IUPAC Namemethyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C11H8BrFN2O2/c1-17-11(16)10-5-9(14-15-10)7-4-6(12)2-3-8(7)13/h2-5H,1H3,(H,14,15)
InChIKeyGWEPRIXAUJBORT-UHFFFAOYSA-N
XLogP2.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 82635283) is methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cc(Br)ccc2F)n[nH]1.
What is the InChIKey of methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is GWEPRIXAUJBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2/c1-17-11(16)10-5-9(14-15-10)7-4-6(12)2-3-8(7)13/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 299.10 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 82635283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).