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 |
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| PubChem CID | 59463133 |
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| Molecular Formula | C25H21N5O2S |
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| Molecular Weight | 455.54 g/mol |
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| Exact Mass | 455.14 |
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| IUPAC Name | [5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone |
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| SMILES | NCc1cnccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1 |
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| 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 |
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| InChIKey | HJKNJRGCEZFZIY-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 104.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| 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'} |
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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).