2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C24H23BrFN3O3S2 — CID 151690091

About 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 151690091) has the molecular formula C24H23BrFN3O3S2 and a molecular weight of 564.50 g/mol. Its IUPAC name is 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 151690091
• Molecular Formula: C24H23BrFN3O3S2
• Molecular Weight: 564.50 g/mol
• Exact Mass: 563.03
• IUPAC Name: 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
• SMILES: CC(C)(O)c1cc(-c2sc(-c3cccc(S(C)(=O)=O)c3)cc2Br)n(-c2cccc(F)c2CN)n1
• InChI: InChI=1S/C24H23BrFN3O3S2/c1-24(2,30)22-12-20(29(28-22)19-9-5-8-18(26)16(19)13-27)23-17(25)11-21(33-23)14-6-4-7-15(10-14)34(3,31)32/h4-12,30H,13,27H2,1-3H3
• InChIKey: RCJJCGJSUCOVHN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 151690091) is 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2sc(-c3cccc(S(C)(=O)=O)c3)cc2Br)n(-c2cccc(F)c2CN)n1.

What is the InChIKey of 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

The InChIKey is RCJJCGJSUCOVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O3S2/c1-24(2,30)22-12-20(29(28-22)19-9-5-8-18(26)16(19)13-27)23-17(25)11-21(33-23)14-6-4-7-15(10-14)34(3,31)32/h4-12,30H,13,27H2,1-3H3.

What are the key properties of 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 564.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(aminomethyl)-3-fluorophenyl]-5-[3-bromo-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 151690091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).