methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

C24H25N3O4 — CID 160761825

IUPACmethanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCO.Cn1nccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C23H21N3O3.CH4O/c1-26-20(13-15-25-26)8-10-22(28)16-21(27)9-5-18-6-11-23(12-7-18)29-17-19-4-2-3-14-24-19;1-2/h2-15H,16-17H2,1H3;2H,1H3/b9-5+,10-8+;
InChIKeyRYEADIMRBNWZSW-KDWUUWOKSA-N
MW419.48 g/mol
LogP3.26
Rot. Bonds9

About methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 160761825) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Namemethanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID160761825
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCO.Cn1nccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C23H21N3O3.CH4O/c1-26-20(13-15-25-26)8-10-22(28)16-21(27)9-5-18-6-11-23(12-7-18)29-17-19-4-2-3-14-24-19;1-2/h2-15H,16-17H2,1H3;2H,1H3/b9-5+,10-8+;
InChIKeyRYEADIMRBNWZSW-KDWUUWOKSA-N
XLogP3.26
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 123681506
(E)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 98867836
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55771914
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione
CID 123650911

Frequently Asked Questions

What is the IUPAC name of methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 160761825) is methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is CO.Cn1nccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is RYEADIMRBNWZSW-KDWUUWOKSA-N. The full InChI is InChI=1S/C23H21N3O3.CH4O/c1-26-20(13-15-25-26)8-10-22(28)16-21(27)9-5-18-6-11-23(12-7-18)29-17-19-4-2-3-14-24-19;1-2/h2-15H,16-17H2,1H3;2H,1H3/b9-5+,10-8+;.
What are the key properties of methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 419.48 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 160761825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).