(E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

C25H21N3O3 — CID 7946142

IUPAC(E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1
InChIInChI=1S/C25H21N3O3/c1-30-21-11-12-22(24(15-21)31-2)23(29)13-10-19-17-28(20-8-4-3-5-9-20)27-25(19)18-7-6-14-26-16-18/h3-17H,1-2H3/b13-10+
InChIKeyFBBJXDMBHWABQV-JLHYYAGUSA-N
MW411.46 g/mol
LogP4.85
Rot. Bonds7

About (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 7946142) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID7946142
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1
InChIInChI=1S/C25H21N3O3/c1-30-21-11-12-22(24(15-21)31-2)23(29)13-10-19-17-28(20-8-4-3-5-9-20)27-25(19)18-7-6-14-26-16-18/h3-17H,1-2H3/b13-10+
InChIKeyFBBJXDMBHWABQV-JLHYYAGUSA-N
XLogP4.85
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Voxelotor
CID 71602803
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
7-Hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one
CID 5407918
Dilmefone
CID 6445006
1-(2-Hydroxy-4-methoxyphenyl)-3-(2-pyridinyl)-1-propanone
CID 49869549
3-(2-fluorophenoxy)-2-methyl-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-4-one
CID 980571
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 25128776
[5-(3-Methoxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 45482655
[4-(2-(3-Acetylphenyl)pyridin-5-yl)-3-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483024
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
CID 90670528
7-Methoxy-3-phenyl-2-[(2-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11485667
1-(2-hydroxy-4-methoxyphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 692803

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (CID 7946142) is (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FBBJXDMBHWABQV-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-21-11-12-22(24(15-21)31-2)23(29)13-10-19-17-28(20-8-4-3-5-9-20)27-25(19)18-7-6-14-26-16-18/h3-17H,1-2H3/b13-10+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 7946142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).