ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

C22H24N2O3 — CID 144798833

IUPACethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCC.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(C)cc3)n[nH]2)cc1O
InChIInChI=1S/C20H18N2O3.C2H6/c1-13-3-5-14(6-4-13)17-12-16(21-22-17)8-9-18(23)15-7-10-20(25-2)19(24)11-15;1-2/h3-12,24H,1-2H3,(H,21,22);1-2H3/b9-8+;
InChIKeyBJZSNDOQLDKLDV-HRNDJLQDSA-N
MW364.45 g/mol
LogP5.02
Rot. Bonds5

About ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 144798833) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID144798833
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCC.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(C)cc3)n[nH]2)cc1O
InChIInChI=1S/C20H18N2O3.C2H6/c1-13-3-5-14(6-4-13)17-12-16(21-22-17)8-9-18(23)15-7-10-20(25-2)19(24)11-15;1-2/h3-12,24H,1-2H3,(H,21,22);1-2H3/b9-8+;
InChIKeyBJZSNDOQLDKLDV-HRNDJLQDSA-N
XLogP5.02
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 123999907
(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
CID 122414170
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414119

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 144798833) is ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is CC.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(C)cc3)n[nH]2)cc1O.
What is the InChIKey of ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is BJZSNDOQLDKLDV-HRNDJLQDSA-N. The full InChI is InChI=1S/C20H18N2O3.C2H6/c1-13-3-5-14(6-4-13)17-12-16(21-22-17)8-9-18(23)15-7-10-20(25-2)19(24)11-15;1-2/h3-12,24H,1-2H3,(H,21,22);1-2H3/b9-8+;.
What are the key properties of ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 364.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 144798833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).