ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate

C28H27BrN2O2 — CID 23568904

IUPACethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(Cc1cc(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)n1)c1cccc(C)c1
InChIInChI=1S/C28H27BrN2O2/c1-4-33-28(32)26(22-7-5-6-20(3)16-22)17-24-18-27(21-10-12-23(29)13-11-21)31(30-24)25-14-8-19(2)9-15-25/h5-16,18,26H,4,17H2,1-3H3
InChIKeyNJPFJSQWVKZQIJ-UHFFFAOYSA-N
MW503.44 g/mol
LogP6.81
Rot. Bonds7

About ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate

ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate (PubChem CID 23568904) has the molecular formula C28H27BrN2O2 and a molecular weight of 503.44 g/mol. Its IUPAC name is ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
PubChem CID23568904
Molecular FormulaC28H27BrN2O2
Molecular Weight503.44 g/mol
Exact Mass502.13
IUPAC Nameethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(Cc1cc(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)n1)c1cccc(C)c1
InChIInChI=1S/C28H27BrN2O2/c1-4-33-28(32)26(22-7-5-6-20(3)16-22)17-24-18-27(21-10-12-23(29)13-11-21)31(30-24)25-14-8-19(2)9-15-25/h5-16,18,26H,4,17H2,1-3H3
InChIKeyNJPFJSQWVKZQIJ-UHFFFAOYSA-N
XLogP6.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)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-diphenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate
CID 53784274
Ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate
CID 118309112
3-[1-Benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
CID 10003323
3-[5-(4-Bromo-2-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 10029311
3-[3-[3-(Dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
CID 10410950
3-[5-(4-Bromo-phenyl)-1-p-tolyl-1H-pyrazol-3-yl]-2-m-tolyl-propionic Acid
CID 11754688
2-[3-Methyl-5-phenyl-1-(4-phenylphenyl)pyrazol-4-yl]acetic acid
CID 20542676
1,3,5-Triphenylpyrazol-4-acetic acid-methyl ester
CID 20542689
2-[1-(4-Bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542703
2-(3-Cyclohexyl-1,5-diphenylpyrazol-4-yl)acetic acid
CID 20542731
2-[1-(4-Methylphenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542749
2-[1-[(4-Bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542788

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate (CID 23568904) is ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate is CCOC(=O)C(Cc1cc(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)n1)c1cccc(C)c1.
What is the InChIKey of ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate?
The InChIKey is NJPFJSQWVKZQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O2/c1-4-33-28(32)26(22-7-5-6-20(3)16-22)17-24-18-27(21-10-12-23(29)13-11-21)31(30-24)25-14-8-19(2)9-15-25/h5-16,18,26H,4,17H2,1-3H3.
What are the key properties of ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate?
ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate has a molecular weight of 503.44 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 23568904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).