(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C15H15BrN2O2 — CID 19565255

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1ccnn1C
InChIInChI=1S/C15H15BrN2O2/c1-3-20-15-7-5-12(16)10-11(15)4-6-14(19)13-8-9-17-18(13)2/h4-10H,3H2,1-2H3/b6-4+
InChIKeyDHJVBOUOFTUEFW-GQCTYLIASA-N
MW335.20 g/mol
LogP3.48
Rot. Bonds5

About (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565255) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565255
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1ccnn1C
InChIInChI=1S/C15H15BrN2O2/c1-3-20-15-7-5-12(16)10-11(15)4-6-14(19)13-8-9-17-18(13)2/h4-10H,3H2,1-2H3/b6-4+
InChIKeyDHJVBOUOFTUEFW-GQCTYLIASA-N
XLogP3.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565262
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567639
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565201
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 19185267
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 127047361
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565255) is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is CCOc1ccc(Br)cc1/C=C/C(=O)c1ccnn1C.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is DHJVBOUOFTUEFW-GQCTYLIASA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-3-20-15-7-5-12(16)10-11(15)4-6-14(19)13-8-9-17-18(13)2/h4-10H,3H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 335.20 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).