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

C16H17BrN2O3 — CID 4867818

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=Cc2cc(Br)c(O)c(OC)c2)c1C
InChIInChI=1S/C16H17BrN2O3/c1-4-19-10(2)12(9-18-19)14(20)6-5-11-7-13(17)16(21)15(8-11)22-3/h5-9,21H,4H2,1-3H3
InChIKeyUVKAJEWPCYRDKH-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.58
Rot. Bonds5

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4867818) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4867818
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=Cc2cc(Br)c(O)c(OC)c2)c1C
InChIInChI=1S/C16H17BrN2O3/c1-4-19-10(2)12(9-18-19)14(20)6-5-11-7-13(17)16(21)15(8-11)22-3/h5-9,21H,4H2,1-3H3
InChIKeyUVKAJEWPCYRDKH-UHFFFAOYSA-N
XLogP3.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19540858
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 3461476
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540953
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540902
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 4867818) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)C=Cc2cc(Br)c(O)c(OC)c2)c1C.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is UVKAJEWPCYRDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-4-19-10(2)12(9-18-19)14(20)6-5-11-7-13(17)16(21)15(8-11)22-3/h5-9,21H,4H2,1-3H3.
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 365.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4867818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).