2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol

C23H19BrF3N3O3S2 — CID 59633279

About 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol

2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59633279) has the molecular formula C23H19BrF3N3O3S2 and a molecular weight of 586.46 g/mol. Its IUPAC name is 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 59633279
• Molecular Formula: C23H19BrF3N3O3S2
• Molecular Weight: 586.46 g/mol
• Exact Mass: 585.00
• IUPAC Name: 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol
• SMILES: CC(C)(O)c1nn(-c2ncccc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Br
• InChI: InChI=1S/C23H19BrF3N3O3S2/c1-22(2,31)20-18(24)19(30(29-20)21-15(23(25,26)27)8-5-11-28-21)17-10-9-16(34-17)13-6-4-7-14(12-13)35(3,32)33/h4-12,31H,1-3H3
• InChIKey: OUVGFEINKZDVEW-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol?

The IUPAC name of 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 59633279) is 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2ncccc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Br.

What is the InChIKey of 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol?

The InChIKey is OUVGFEINKZDVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N3O3S2/c1-22(2,31)20-18(24)19(30(29-20)21-15(23(25,26)27)8-5-11-28-21)17-10-9-16(34-17)13-6-4-7-14(12-13)35(3,32)33/h4-12,31H,1-3H3.

What are the key properties of 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol?

2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 586.46 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59633279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).