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

C23H19ClF3N3O3S2 — CID 11984529

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

2-[4-chloro-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 11984529) has the molecular formula C23H19ClF3N3O3S2 and a molecular weight of 542.00 g/mol. Its IUPAC name is 2-[4-chloro-5-[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-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 11984529
• Molecular Formula: C23H19ClF3N3O3S2
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.05
• IUPAC Name: 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• SMILES: CC(C)(O)c1nn(-c2cnccc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
• InChI: InChI=1S/C23H19ClF3N3O3S2/c1-22(2,31)21-19(24)20(30(29-21)16-12-28-10-9-15(16)23(25,26)27)18-8-7-17(34-18)13-5-4-6-14(11-13)35(3,32)33/h4-12,31H,1-3H3
• InChIKey: ZTHNFZRCAPHYFW-UHFFFAOYSA-N
• XLogP: 5.97
• 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	542.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[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-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 11984529) is 2-[4-chloro-5-[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-[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-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2cnccc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl.

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

The InChIKey is ZTHNFZRCAPHYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S2/c1-22(2,31)21-19(24)20(30(29-21)16-12-28-10-9-15(16)23(25,26)27)18-8-7-17(34-18)13-5-4-6-14(11-13)35(3,32)33/h4-12,31H,1-3H3.

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

2-[4-chloro-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 542.00 g/mol, XLogP of 5.97, 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-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 11984529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).