(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one

C20H18N2O3 — CID 19562833

IUPAC(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1Cn1cccn1
InChIInChI=1S/C20H18N2O3/c1-25-20-9-7-15(12-17(20)14-22-11-3-10-21-22)6-8-19(24)16-4-2-5-18(23)13-16/h2-13,23H,14H2,1H3/b8-6+
InChIKeyWYAYLFYOVRHRTK-SOFGYWHQSA-N
MW334.38 g/mol
LogP3.54
Rot. Bonds6

About (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19562833) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID19562833
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1Cn1cccn1
InChIInChI=1S/C20H18N2O3/c1-25-20-9-7-15(12-17(20)14-22-11-3-10-21-22)6-8-19(24)16-4-2-5-18(23)13-16/h2-13,23H,14H2,1H3/b8-6+
InChIKeyWYAYLFYOVRHRTK-SOFGYWHQSA-N
XLogP3.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.54
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)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19540722
1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 3461109
(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544512
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
CID 19562837
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559364
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19584476

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one (CID 19562833) is (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1Cn1cccn1.
What is the InChIKey of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is WYAYLFYOVRHRTK-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20-9-7-15(12-17(20)14-22-11-3-10-21-22)6-8-19(24)16-4-2-5-18(23)13-16/h2-13,23H,14H2,1H3/b8-6+.
What are the key properties of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 334.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19562833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).