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

C16H17BrN2O3 — CID 19568874

IUPAC(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCCn1cc(Br)c(/C=C/C(=O)c2cc(OC)ccc2OC)n1
InChIInChI=1S/C16H17BrN2O3/c1-4-19-10-13(17)14(18-19)6-7-15(20)12-9-11(21-2)5-8-16(12)22-3/h5-10H,4H2,1-3H3/b7-6+
InChIKeyYMCRZHSARPVFLP-VOTSOKGWSA-N
MW365.23 g/mol
LogP3.58
Rot. Bonds6

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

(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 19568874) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID19568874
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCCn1cc(Br)c(/C=C/C(=O)c2cc(OC)ccc2OC)n1
InChIInChI=1S/C16H17BrN2O3/c1-4-19-10-13(17)14(18-19)6-7-15(20)12-9-11(21-2)5-8-16(12)22-3/h5-10H,4H2,1-3H3/b7-6+
InChIKeyYMCRZHSARPVFLP-VOTSOKGWSA-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)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 19551082
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568875
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567653

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 19568874) is (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is CCn1cc(Br)c(/C=C/C(=O)c2cc(OC)ccc2OC)n1.
What is the InChIKey of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YMCRZHSARPVFLP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-4-19-10-13(17)14(18-19)6-7-15(20)12-9-11(21-2)5-8-16(12)22-3/h5-10H,4H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-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)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19568874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).