ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate

C13H14BrFN2O2 — CID 178088150

IUPACethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCC.COC(=O)c1cc(Br)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H8BrFN2O2.C2H6/c1-17-11(16)9-6-10(12)15(14-9)8-4-2-7(13)3-5-8;1-2/h2-6H,1H3;1-2H3
InChIKeyHWAMUUGMVNURLJ-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.59
Rot. Bonds2

About ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate

ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 178088150) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID178088150
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Nameethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCC.COC(=O)c1cc(Br)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H8BrFN2O2.C2H6/c1-17-11(16)9-6-10(12)15(14-9)8-4-2-7(13)3-5-8;1-2/h2-6H,1H3;1-2H3
InChIKeyHWAMUUGMVNURLJ-UHFFFAOYSA-N
XLogP3.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate
CID 54763253
methyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 14399715
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
CID 22014681
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 86887802
methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
CID 131954973
methyl 1-(4-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 43513891
methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
CID 86971030
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 178088150) is ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate is CC.COC(=O)c1cc(Br)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is HWAMUUGMVNURLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2.C2H6/c1-17-11(16)9-6-10(12)15(14-9)8-4-2-7(13)3-5-8;1-2/h2-6H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 329.17 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 178088150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).