N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C21H20BrN3O3 — CID 74854086

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C21H20BrN3O3/c1-27-18-9-5-16(19(13-18)28-2)6-10-21(26)24-20-11-12-23-25(20)14-15-3-7-17(22)8-4-15/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyRFROWGTVDZPKHL-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.36
Rot. Bonds7

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 74854086) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID74854086
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C21H20BrN3O3/c1-27-18-9-5-16(19(13-18)28-2)6-10-21(26)24-20-11-12-23-25(20)14-15-3-7-17(22)8-4-15/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyRFROWGTVDZPKHL-UHFFFAOYSA-N
XLogP4.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)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)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 16567964
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7504750
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 16564265
(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 25476830
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 98643129
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772234
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51198965

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 74854086) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is RFROWGTVDZPKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-27-18-9-5-16(19(13-18)28-2)6-10-21(26)24-20-11-12-23-25(20)14-15-3-7-17(22)8-4-15/h3-13H,14H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 442.31 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 74854086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).