[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone

C26H21N3O4 — CID 24966065

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-19-10-8-17(9-11-19)24-12-13-25(33-24)26(31)29-22(20-6-2-3-7-23(20)30)15-21(28-29)18-5-4-14-27-16-18/h2-14,16,22,30H,15H2,1H3
InChIKeyYFYWFDSIULCLPD-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.05
Rot. Bonds5

About [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone (PubChem CID 24966065) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
PubChem CID24966065
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-19-10-8-17(9-11-19)24-12-13-25(33-24)26(31)29-22(20-6-2-3-7-23(20)30)15-21(28-29)18-5-4-14-27-16-18/h2-14,16,22,30H,15H2,1H3
InChIKeyYFYWFDSIULCLPD-UHFFFAOYSA-N
XLogP5.05
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.05
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 [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone (CID 24966065) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone is COc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
The InChIKey is YFYWFDSIULCLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-19-10-8-17(9-11-19)24-12-13-25(33-24)26(31)29-22(20-6-2-3-7-23(20)30)15-21(28-29)18-5-4-14-27-16-18/h2-14,16,22,30H,15H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone has a molecular weight of 439.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone is sourced from PubChem (CID 24966065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).