(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one

C25H21N3O3 — CID 9028330

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C25H21N3O3/c1-30-21-9-11-24(31-2)22(16-21)23(29)10-8-19-17-28(20-6-4-3-5-7-20)27-25(19)18-12-14-26-15-13-18/h3-17H,1-2H3/b10-8+
InChIKeyBDEKQSVBYXHMGE-CSKARUKUSA-N
MW411.46 g/mol
LogP4.85
Rot. Bonds7

About (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9028330) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9028330
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C25H21N3O3/c1-30-21-9-11-24(31-2)22(16-21)23(29)10-8-19-17-28(20-6-4-3-5-7-20)27-25(19)18-12-14-26-15-13-18/h3-17H,1-2H3/b10-8+
InChIKeyBDEKQSVBYXHMGE-CSKARUKUSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one (CID 9028330) is (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BDEKQSVBYXHMGE-CSKARUKUSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-21-9-11-24(31-2)22(16-21)23(29)10-8-19-17-28(20-6-4-3-5-7-20)27-25(19)18-12-14-26-15-13-18/h3-17H,1-2H3/b10-8+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-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-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9028330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).