[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C26H21N5O4 — CID 54582156

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54582156) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 54582156
• Molecular Formula: C26H21N5O4
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.16
• IUPAC Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: O=C(c1cc(-c2ccc3c(c2)OCCO3)n[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
• InChI: InChI=1S/C26H21N5O4/c32-23-6-2-1-5-18(23)22-14-20(17-4-3-9-27-15-17)30-31(22)26(33)21-13-19(28-29-21)16-7-8-24-25(12-16)35-11-10-34-24/h1-9,12-13,15,22,32H,10-11,14H2,(H,28,29)
• InChIKey: UXUOXVNCQHNJTR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 112.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54582156) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCCO3)n[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O.

What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is UXUOXVNCQHNJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c32-23-6-2-1-5-18(23)22-14-20(17-4-3-9-27-15-17)30-31(22)26(33)21-13-19(28-29-21)16-7-8-24-25(12-16)35-11-10-34-24/h1-9,12-13,15,22,32H,10-11,14H2,(H,28,29).

What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 467.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54582156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).