(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one

C20H20N2O2 — CID 144798937

IUPAC(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one
SMILESC=C/C=C(\C=C/C)C(=O)/C=C/c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C20H20N2O2/c1-4-6-16(7-5-2)20(23)13-10-17-14-19(22-21-17)15-8-11-18(24-3)12-9-15/h4-14H,1H2,2-3H3,(H,21,22)/b7-5-,13-10+,16-6+
InChIKeyFQDOVWFZRQBSLZ-DYCVEZNOSA-N
MW320.39 g/mol
LogP4.36
Rot. Bonds7

About (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one

(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one (PubChem CID 144798937) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one
PubChem CID144798937
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one
SMILESC=C/C=C(\C=C/C)C(=O)/C=C/c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C20H20N2O2/c1-4-6-16(7-5-2)20(23)13-10-17-14-19(22-21-17)15-8-11-18(24-3)12-9-15/h4-14H,1H2,2-3H3,(H,21,22)/b7-5-,13-10+,16-6+
InChIKeyFQDOVWFZRQBSLZ-DYCVEZNOSA-N
XLogP4.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798905
(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one
CID 144798902
acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane
CID 144798901
3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]butan-2-ol
CID 14568875
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 129259222
N'-[2-(3-fluorophenyl)acetyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 78803289
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
N-[(5-fluorothiophen-2-yl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171130813

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one (CID 144798937) is (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one is C=C/C=C(\C=C/C)C(=O)/C=C/c1cc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one?
The InChIKey is FQDOVWFZRQBSLZ-DYCVEZNOSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-4-6-16(7-5-2)20(23)13-10-17-14-19(22-21-17)15-8-11-18(24-3)12-9-15/h4-14H,1H2,2-3H3,(H,21,22)/b7-5-,13-10+,16-6+.
What are the key properties of (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one?
(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one has a molecular weight of 320.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 144798937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).