(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C21H19BrN2O4 — CID 19584476

IUPAC(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Br)cn3)c2)ccc1O
InChIInChI=1S/C21H19BrN2O4/c1-27-20-8-4-14(9-16(20)12-24-13-17(22)11-23-24)3-6-18(25)15-5-7-19(26)21(10-15)28-2/h3-11,13,26H,12H2,1-2H3/b6-3+
InChIKeyHGBGZJTYHJBYAU-ZZXKWVIFSA-N
MW443.30 g/mol
LogP4.31
Rot. Bonds7

About (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19584476) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID19584476
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Br)cn3)c2)ccc1O
InChIInChI=1S/C21H19BrN2O4/c1-27-20-8-4-14(9-16(20)12-24-13-17(22)11-23-24)3-6-18(25)15-5-7-19(26)21(10-15)28-2/h3-11,13,26H,12H2,1-2H3/b6-3+
InChIKeyHGBGZJTYHJBYAU-ZZXKWVIFSA-N
XLogP4.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 6873952
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543154
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19565124
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569391

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 19584476) is (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Br)cn3)c2)ccc1O.
What is the InChIKey of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HGBGZJTYHJBYAU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-27-20-8-4-14(9-16(20)12-24-13-17(22)11-23-24)3-6-18(25)15-5-7-19(26)21(10-15)28-2/h3-11,13,26H,12H2,1-2H3/b6-3+.
What are the key properties of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 443.30 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19584476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).