[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C26H21FN4O2S — CID 50990960

About [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 50990960) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is [5-[2-(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-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 50990960
• Molecular Formula: C26H21FN4O2S
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.14
• IUPAC Name: [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2c(O)cccc2F)s1
• InChI: InChI=1S/C26H21FN4O2S/c27-19-8-3-9-22(32)25(19)21-13-20(17-6-4-12-29-15-17)30-31(21)26(33)24-11-10-23(34-24)18-7-2-1-5-16(18)14-28/h1-12,15,21,32H,13-14,28H2
• InChIKey: GWLORBQSEANZMK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 91.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-(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-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 50990960) is [5-[2-(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-[2-(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-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2c(O)cccc2F)s1.

What is the InChIKey of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is GWLORBQSEANZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c27-19-8-3-9-22(32)25(19)21-13-20(17-6-4-12-29-15-17)30-31(21)26(33)24-11-10-23(34-24)18-7-2-1-5-16(18)14-28/h1-12,15,21,32H,13-14,28H2.

What are the key properties of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

[5-[2-(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-[2-(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 50990960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).