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

C23H24BrN3O3 — CID 1001138

IUPAC(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O3/c1-15-23(16(2)27(3)26-15)25-22(28)12-6-17-5-11-21(29-4)18(13-17)14-30-20-9-7-19(24)8-10-20/h5-13H,14H2,1-4H3,(H,25,28)/b12-6+
InChIKeyBLCJTZSZUFVPMZ-WUXMJOGZSA-N
MW470.37 g/mol
LogP5.04
Rot. Bonds7

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

(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 1001138) 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-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID1001138
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O3/c1-15-23(16(2)27(3)26-15)25-22(28)12-6-17-5-11-21(29-4)18(13-17)14-30-20-9-7-19(24)8-10-20/h5-13H,14H2,1-4H3,(H,25,28)/b12-6+
InChIKeyBLCJTZSZUFVPMZ-WUXMJOGZSA-N
XLogP5.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.04
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-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 1001138) is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BLCJTZSZUFVPMZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-15-23(16(2)27(3)26-15)25-22(28)12-6-17-5-11-21(29-4)18(13-17)14-30-20-9-7-19(24)8-10-20/h5-13H,14H2,1-4H3,(H,25,28)/b12-6+.
What are the key properties of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 470.37 g/mol, XLogP of 5.04, 7 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-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1001138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).