(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one

C22H22N2O4 — CID 122414074

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C22H22N2O4/c1-14-3-5-15(6-4-14)21(27)8-7-18-11-20(24-23-18)16-9-17(12-25)19(13-26)22(10-16)28-2/h3-11,25-26H,12-13H2,1-2H3,(H,23,24)/b8-7+
InChIKeyYFOHWCDBMGGJGR-BQYQJAHWSA-N
MW378.43 g/mol
LogP3.27
Rot. Bonds7

About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 122414074) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID122414074
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C22H22N2O4/c1-14-3-5-15(6-4-14)21(27)8-7-18-11-20(24-23-18)16-9-17(12-25)19(13-26)22(10-16)28-2/h3-11,25-26H,12-13H2,1-2H3,(H,23,24)/b8-7+
InChIKeyYFOHWCDBMGGJGR-BQYQJAHWSA-N
XLogP3.27
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414113
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414155
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 161142158
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-fluoro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-fluoro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-fluoro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 159972829
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 158774661
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
CID 122414123
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 123999907

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 122414074) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is YFOHWCDBMGGJGR-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-3-5-15(6-4-14)21(27)8-7-18-11-20(24-23-18)16-9-17(12-25)19(13-26)22(10-16)28-2/h3-11,25-26H,12-13H2,1-2H3,(H,23,24)/b8-7+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 378.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).