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

C21H20BrN3O3 — CID 98643129

IUPAC(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1cccc(Cn2nccc2NC(=O)/C=C/c2ccccc2Br)c1OC
InChIInChI=1S/C21H20BrN3O3/c1-27-18-9-5-7-16(21(18)28-2)14-25-19(12-13-23-25)24-20(26)11-10-15-6-3-4-8-17(15)22/h3-13H,14H2,1-2H3,(H,24,26)/b11-10+
InChIKeyNSGNJUDRKSEJOT-ZHACJKMWSA-N
MW442.31 g/mol
LogP4.36
Rot. Bonds7

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

(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 98643129) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID98643129
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1cccc(Cn2nccc2NC(=O)/C=C/c2ccccc2Br)c1OC
InChIInChI=1S/C21H20BrN3O3/c1-27-18-9-5-7-16(21(18)28-2)14-25-19(12-13-23-25)24-20(26)11-10-15-6-3-4-8-17(15)22/h3-13H,14H2,1-2H3,(H,24,26)/b11-10+
InChIKeyNSGNJUDRKSEJOT-ZHACJKMWSA-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 (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-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)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55435135
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 75865660
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-3-(2-bromophenyl)-N-(2-propylpyrazol-3-yl)prop-2-enamide
CID 55673218
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 51248422
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(2-ethylphenoxy)acetamide
CID 51248455
2-(2-bromo-4-chlorophenoxy)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 43033838
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-phenoxybenzamide
CID 52523207
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3,4,5-triethoxybenzamide
CID 55435038
2-(2,4-dimethoxyphenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 55434840

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 98643129) is (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide is COc1cccc(Cn2nccc2NC(=O)/C=C/c2ccccc2Br)c1OC.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is NSGNJUDRKSEJOT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-27-18-9-5-7-16(21(18)28-2)14-25-19(12-13-23-25)24-20(26)11-10-15-6-3-4-8-17(15)22/h3-13H,14H2,1-2H3,(H,24,26)/b11-10+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]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 (E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 98643129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).