About [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54581778) has the molecular formula C26H21FN4O2S
and a molecular weight of 472.55 g/mol. Its IUPAC name is [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
Molecular Properties
| Compound Name | [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone |
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| PubChem CID | 54581778 |
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| Molecular Formula | C26H21FN4O2S |
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| Molecular Weight | 472.55 g/mol |
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| Exact Mass | 472.14 |
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| IUPAC Name | [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone |
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| SMILES | NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3c(O)cccc3F)s2)cc1 |
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| InChI | InChI=1S/C26H21FN4O2S/c27-19-4-1-5-22(32)25(19)21-13-20(18-3-2-12-29-15-18)30-31(21)26(33)24-11-10-23(34-24)17-8-6-16(14-28)7-9-17/h1-12,15,21,32H,13-14,28H2 |
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| InChIKey | ZJALCVRKJKBJOP-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 91.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.55 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54581778) is [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3c(O)cccc3F)s2)cc1.
What is the InChIKey of [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ZJALCVRKJKBJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c27-19-4-1-5-22(32)25(19)21-13-20(18-3-2-12-29-15-18)30-31(21)26(33)24-11-10-23(34-24)17-8-6-16(14-28)7-9-17/h1-12,15,21,32H,13-14,28H2.
What are the key properties of [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 472.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54581778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).