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

C16H17BrN2O3 — CID 19569236

IUPAC(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1cccc(OC)c1OC
InChIInChI=1S/C16H17BrN2O3/c1-4-19-15(12(17)10-18-19)13(20)9-8-11-6-5-7-14(21-2)16(11)22-3/h5-10H,4H2,1-3H3/b9-8+
InChIKeyZDMPQPCAYZCOBP-CMDGGOBGSA-N
MW365.23 g/mol
LogP3.58
Rot. Bonds6

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

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 19569236) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID19569236
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1cccc(OC)c1OC
InChIInChI=1S/C16H17BrN2O3/c1-4-19-15(12(17)10-18-19)13(20)9-8-11-6-5-7-14(21-2)16(11)22-3/h5-10H,4H2,1-3H3/b9-8+
InChIKeyZDMPQPCAYZCOBP-CMDGGOBGSA-N
XLogP3.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
CID 19569382
(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-nitrophenyl)prop-2-en-1-one
CID 19569257
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 114670925
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
(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-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569367
(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
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 19569236) is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1cccc(OC)c1OC.
What is the InChIKey of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZDMPQPCAYZCOBP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-4-19-15(12(17)10-18-19)13(20)9-8-11-6-5-7-14(21-2)16(11)22-3/h5-10H,4H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 365.23 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19569236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).