ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate

C16H19BrN2O2 — CID 62085800

IUPACethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCOC(=O)C(C)c1c(C)nn(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C16H19BrN2O2/c1-5-21-16(20)10(2)15-11(3)18-19(12(15)4)14-8-6-13(17)7-9-14/h6-10H,5H2,1-4H3
InChIKeyUQXSSARPWUCELH-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.92
Rot. Bonds4

About ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate

ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 62085800) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID62085800
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Nameethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCOC(=O)C(C)c1c(C)nn(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C16H19BrN2O2/c1-5-21-16(20)10(2)15-11(3)18-19(12(15)4)14-8-6-13(17)7-9-14/h6-10H,5H2,1-4H3
InChIKeyUQXSSARPWUCELH-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate 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

ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171867474
1-(4-bromophenyl)-3,5-dimethylpyrazol-4-amine
CID 39365314
ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100640859
ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 25486704
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 42945755
1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39375121
1-[5-amino-1-(4-bromophenyl)-3-methylfuro[3,2-d]pyrazol-4-yl]ethanone
CID 84609734
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate (CID 62085800) is ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate is CCOC(=O)C(C)c1c(C)nn(-c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is UQXSSARPWUCELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-5-21-16(20)10(2)15-11(3)18-19(12(15)4)14-8-6-13(17)7-9-14/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate?
ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 351.24 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 62085800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).