(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one

C15H14Br2N2O2 — CID 19569382

IUPAC(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C15H14Br2N2O2/c1-3-19-15(12(17)9-18-19)13(20)6-4-10-8-11(16)5-7-14(10)21-2/h4-9H,3H2,1-2H3/b6-4+
InChIKeyNXQVJIFJZYTWBR-GQCTYLIASA-N
MW414.10 g/mol
LogP4.33
Rot. Bonds5

About (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19569382) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
PubChem CID19569382
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C15H14Br2N2O2/c1-3-19-15(12(17)9-18-19)13(20)6-4-10-8-11(16)5-7-14(10)21-2/h4-9H,3H2,1-2H3/b6-4+
InChIKeyNXQVJIFJZYTWBR-GQCTYLIASA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.33
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)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 19569236
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569271
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569391
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569326
(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 114670925
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19569257
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 3461476
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569359
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569367

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one (CID 19569382) is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1cc(Br)ccc1OC.
What is the InChIKey of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NXQVJIFJZYTWBR-GQCTYLIASA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-3-19-15(12(17)9-18-19)13(20)6-4-10-8-11(16)5-7-14(10)21-2/h4-9H,3H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 414.10 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19569382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).