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

C24H21ClF3N3O3S2 — CID 59631684

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

2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631684) has the molecular formula C24H21ClF3N3O3S2 and a molecular weight of 556.03 g/mol. Its IUPAC name is 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 59631684
• Molecular Formula: C24H21ClF3N3O3S2
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.07
• IUPAC Name: 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1c(Cl)c(C(C)(C)O)nn1-c1cnccc1C(F)(F)F
• InChI: InChI=1S/C24H21ClF3N3O3S2/c1-13-10-18(14-6-5-7-15(11-14)36(4,33)34)35-21(13)20-19(25)22(23(2,3)32)30-31(20)17-12-29-9-8-16(17)24(26,27)28/h5-12,32H,1-4H3
• InChIKey: FSJMLUGCDPUIGD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 59631684) is 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

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

The canonical SMILES for 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1c(Cl)c(C(C)(C)O)nn1-c1cnccc1C(F)(F)F.

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

The InChIKey is FSJMLUGCDPUIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3S2/c1-13-10-18(14-6-5-7-15(11-14)36(4,33)34)35-21(13)20-19(25)22(23(2,3)32)30-31(20)17-12-29-9-8-16(17)24(26,27)28/h5-12,32H,1-4H3.

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

2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 556.03 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).