[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C26H22N4O2S — CID 54584831

About [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54584831) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 54584831
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
• InChI: InChI=1S/C26H22N4O2S/c27-15-17-6-1-2-8-19(17)24-11-12-25(33-24)26(32)30-22(20-9-3-4-10-23(20)31)14-21(29-30)18-7-5-13-28-16-18/h1-13,16,22,31H,14-15,27H2
• InChIKey: ZHTGLEKJMOFFQV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 91.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54584831) is [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1.

What is the InChIKey of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is ZHTGLEKJMOFFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c27-15-17-6-1-2-8-19(17)24-11-12-25(33-24)26(32)30-22(20-9-3-4-10-23(20)31)14-21(29-30)18-7-5-13-28-16-18/h1-13,16,22,31H,14-15,27H2.

What are the key properties of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 454.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54584831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).