(7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C25H21N3O4 — CID 54585958

IUPAC(7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESCCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIInChI=1S/C25H21N3O4/c1-2-31-22-11-5-7-16-13-23(32-24(16)22)25(30)28-20(18-9-3-4-10-21(18)29)14-19(27-28)17-8-6-12-26-15-17/h3-13,15,20,29H,2,14H2,1H3
InChIKeyRYVYKTUEZLLCFU-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.92
Rot. Bonds5

About (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

(7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54585958) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54585958
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESCCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIInChI=1S/C25H21N3O4/c1-2-31-22-11-5-7-16-13-23(32-24(16)22)25(30)28-20(18-9-3-4-10-21(18)29)14-19(27-28)17-8-6-12-26-15-17/h3-13,15,20,29H,2,14H2,1H3
InChIKeyRYVYKTUEZLLCFU-UHFFFAOYSA-N
XLogP4.92
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54585958) is (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12.
What is the InChIKey of (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is RYVYKTUEZLLCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-2-31-22-11-5-7-16-13-23(32-24(16)22)25(30)28-20(18-9-3-4-10-21(18)29)14-19(27-28)17-8-6-12-26-15-17/h3-13,15,20,29H,2,14H2,1H3.
What are the key properties of (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
(7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 427.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-1-benzofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54585958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).