3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C29H26BrCl2N3O3 — CID 4623200

IUPAC3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C29H26BrCl2N3O3/c1-18-29(19(2)35(34-18)16-21-6-4-5-7-25(21)32)33-28(36)13-9-20-8-11-26(37-3)22(14-20)17-38-27-12-10-23(31)15-24(27)30/h4-15H,16-17H2,1-3H3,(H,33,36)
InChIKeyVKCPBMNMYLZMRT-UHFFFAOYSA-N
MW615.36 g/mol
LogP7.86
Rot. Bonds9

About 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide

3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 4623200) has the molecular formula C29H26BrCl2N3O3 and a molecular weight of 615.36 g/mol. Its IUPAC name is 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID4623200
Molecular FormulaC29H26BrCl2N3O3
Molecular Weight615.36 g/mol
Exact Mass613.05
IUPAC Name3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C29H26BrCl2N3O3/c1-18-29(19(2)35(34-18)16-21-6-4-5-7-25(21)32)33-28(36)13-9-20-8-11-26(37-3)22(14-20)17-38-27-12-10-23(31)15-24(27)30/h4-15H,16-17H2,1-3H3,(H,33,36)
InChIKeyVKCPBMNMYLZMRT-UHFFFAOYSA-N
XLogP7.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.36
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide 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

(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6166879
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6024096
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19401977
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346517
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19401969
(E)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409641
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 92903679
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 1001142
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1017891
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 1236045

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 4623200) is 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1COc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is VKCPBMNMYLZMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrCl2N3O3/c1-18-29(19(2)35(34-18)16-21-6-4-5-7-25(21)32)33-28(36)13-9-20-8-11-26(37-3)22(14-20)17-38-27-12-10-23(31)15-24(27)30/h4-15H,16-17H2,1-3H3,(H,33,36).
What are the key properties of 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 615.36 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4623200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).