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

C25H21N5O2S — CID 59463133

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

[5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 59463133) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 59463133
• Molecular Formula: C25H21N5O2S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.14
• IUPAC Name: [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: NCc1cnccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
• InChI: InChI=1S/C25H21N5O2S/c26-13-17-15-28-11-9-18(17)23-7-8-24(33-23)25(32)30-21(19-5-1-2-6-22(19)31)12-20(29-30)16-4-3-10-27-14-16/h1-11,14-15,21,31H,12-13,26H2
• InChIKey: HJKNJRGCEZFZIY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 104.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.36
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 [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 59463133) is [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is NCc1cnccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1.

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

The InChIKey is HJKNJRGCEZFZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c26-13-17-15-28-11-9-18(17)23-7-8-24(33-23)25(32)30-21(19-5-1-2-6-22(19)31)12-20(29-30)16-4-3-10-27-14-16/h1-11,14-15,21,31H,12-13,26H2.

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

[5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 455.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 59463133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).