(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide

C21H20BrN3O3 — CID 98932779

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-n2ccc(CNC(=O)/C=C/c3cc(Br)ccc3OC)n2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-27-19-7-5-18(6-8-19)25-12-11-17(24-25)14-23-21(26)10-3-15-13-16(22)4-9-20(15)28-2/h3-13H,14H2,1-2H3,(H,23,26)/b10-3+
InChIKeyCVLPQEZMTADUQI-XCVCLJGOSA-N
MW442.31 g/mol
LogP3.98
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide (PubChem CID 98932779) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide
PubChem CID98932779
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-n2ccc(CNC(=O)/C=C/c3cc(Br)ccc3OC)n2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-27-19-7-5-18(6-8-19)25-12-11-17(24-25)14-23-21(26)10-3-15-13-16(22)4-9-20(15)28-2/h3-13H,14H2,1-2H3,(H,23,26)/b10-3+
InChIKeyCVLPQEZMTADUQI-XCVCLJGOSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide
CID 75387960
3-fluoro-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]benzamide
CID 136578868
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 98875452
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
2-amino-3-methoxy-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]propanamide
CID 120987280
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide (CID 98932779) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide is COc1ccc(-n2ccc(CNC(=O)/C=C/c3cc(Br)ccc3OC)n2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide?
The InChIKey is CVLPQEZMTADUQI-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-27-19-7-5-18(6-8-19)25-12-11-17(24-25)14-23-21(26)10-3-15-13-16(22)4-9-20(15)28-2/h3-13H,14H2,1-2H3,(H,23,26)/b10-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide has a molecular weight of 442.31 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 98932779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).