3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C15H15BrN2O2 — CID 3461476

IUPAC3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=Cc2cc(Br)ccc2O)c1C
InChIInChI=1S/C15H15BrN2O2/c1-3-18-10(2)13(9-17-18)15(20)6-4-11-8-12(16)5-7-14(11)19/h4-9,19H,3H2,1-2H3
InChIKeyZYCDFEMSHCWATA-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.58
Rot. Bonds4

About 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 3461476) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID3461476
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=Cc2cc(Br)ccc2O)c1C
InChIInChI=1S/C15H15BrN2O2/c1-3-18-10(2)13(9-17-18)15(20)6-4-11-8-12(16)5-7-14(11)19/h4-9,19H,3H2,1-2H3
InChIKeyZYCDFEMSHCWATA-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4867818
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
CID 19569382
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 3461476) is 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)C=Cc2cc(Br)ccc2O)c1C.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZYCDFEMSHCWATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-3-18-10(2)13(9-17-18)15(20)6-4-11-8-12(16)5-7-14(11)19/h4-9,19H,3H2,1-2H3.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 335.20 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 3461476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).