(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide

C23H24BrN3O3 — CID 1001169

IUPAC(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O3/c1-16-19(14-26-27(16)2)13-25-23(28)11-5-17-4-10-22(29-3)18(12-17)15-30-21-8-6-20(24)7-9-21/h4-12,14H,13,15H2,1-3H3,(H,25,28)/b11-5+
InChIKeyLKHBFHAGPLPQJK-VZUCSPMQSA-N
MW470.37 g/mol
LogP4.41
Rot. Bonds8

About (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 1001169) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID1001169
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O3/c1-16-19(14-26-27(16)2)13-25-23(28)11-5-17-4-10-22(29-3)18(12-17)15-30-21-8-6-20(24)7-9-21/h4-12,14H,13,15H2,1-3H3,(H,25,28)/b11-5+
InChIKeyLKHBFHAGPLPQJK-VZUCSPMQSA-N
XLogP4.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide (CID 1001169) is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is LKHBFHAGPLPQJK-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-16-19(14-26-27(16)2)13-25-23(28)11-5-17-4-10-22(29-3)18(12-17)15-30-21-8-6-20(24)7-9-21/h4-12,14H,13,15H2,1-3H3,(H,25,28)/b11-5+.
What are the key properties of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 470.37 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1001169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).