[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate

C33H28BrN3O5 — CID 42838229

IUPAC[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1OC
InChIInChI=1S/C33H28BrN3O5/c1-20-7-5-10-27(17-20)37-33(42-21(2)38)30(31(36-37)23-13-16-28(40-3)29(19-23)41-4)22-11-14-26(15-12-22)35-32(39)24-8-6-9-25(34)18-24/h5-19H,1-4H3,(H,35,39)
InChIKeyXRNSAJTVRLJLJD-UHFFFAOYSA-N
MW626.51 g/mol
LogP7.47
Rot. Bonds8

About [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate

[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 42838229) has the molecular formula C33H28BrN3O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID42838229
Molecular FormulaC33H28BrN3O5
Molecular Weight626.51 g/mol
Exact Mass625.12
IUPAC Name[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1OC
InChIInChI=1S/C33H28BrN3O5/c1-20-7-5-10-27(17-20)37-33(42-21(2)38)30(31(36-37)23-13-16-28(40-3)29(19-23)41-4)22-11-14-26(15-12-22)35-32(39)24-8-6-9-25(34)18-24/h5-19H,1-4H3,(H,35,39)
InChIKeyXRNSAJTVRLJLJD-UHFFFAOYSA-N
XLogP7.47
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate 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

[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838406
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46150711
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013479
[3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 46150840
[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate (CID 42838229) is [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1OC.
What is the InChIKey of [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is XRNSAJTVRLJLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN3O5/c1-20-7-5-10-27(17-20)37-33(42-21(2)38)30(31(36-37)23-13-16-28(40-3)29(19-23)41-4)22-11-14-26(15-12-22)35-32(39)24-8-6-9-25(34)18-24/h5-19H,1-4H3,(H,35,39).
What are the key properties of [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 626.51 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42838229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).