ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate

C14H14BrFN2O3 — CID 172552622

IUPACethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(Oc2ccc(Br)cc2F)c1C
InChIInChI=1S/C14H14BrFN2O3/c1-4-20-14(19)12-8(2)13(18(3)17-12)21-11-6-5-9(15)7-10(11)16/h5-7H,4H2,1-3H3
InChIKeyJJZAJJJIQLOYPX-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.60
Rot. Bonds4

About ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate

ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate (PubChem CID 172552622) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
PubChem CID172552622
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Nameethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(Oc2ccc(Br)cc2F)c1C
InChIInChI=1S/C14H14BrFN2O3/c1-4-20-14(19)12-8(2)13(18(3)17-12)21-11-6-5-9(15)7-10(11)16/h5-7H,4H2,1-3H3
InChIKeyJJZAJJJIQLOYPX-UHFFFAOYSA-N
XLogP3.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
CID 172552761
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63950828
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68714005
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155593141
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
CID 69294253

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate (CID 172552622) is ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(Oc2ccc(Br)cc2F)c1C.
What is the InChIKey of ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate?
The InChIKey is JJZAJJJIQLOYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-4-20-14(19)12-8(2)13(18(3)17-12)21-11-6-5-9(15)7-10(11)16/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate?
ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate has a molecular weight of 357.18 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 172552622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).