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

C24H21ClF3N3O3S2 — CID 172827553

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

1-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 172827553) has the molecular formula C24H21ClF3N3O3S2 and a molecular weight of 556.03 g/mol. Its IUPAC name is 1-[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: 1-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 172827553
• Molecular Formula: C24H21ClF3N3O3S2
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.07
• IUPAC Name: 1-[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(CC(C)O)nn1-c1cnccc1C(F)(F)F
• InChI: InChI=1S/C24H21ClF3N3O3S2/c1-13-9-20(15-5-4-6-16(11-15)36(3,33)34)35-23(13)22-21(25)18(10-14(2)32)30-31(22)19-12-29-8-7-17(19)24(26,27)28/h4-9,11-12,14,32H,10H2,1-3H3
• InChIKey: VBQOJWWMIXGNTL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[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 1-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 172827553) is 1-[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 1-[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 1-[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(CC(C)O)nn1-c1cnccc1C(F)(F)F.

What is the InChIKey of 1-[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 VBQOJWWMIXGNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3S2/c1-13-9-20(15-5-4-6-16(11-15)36(3,33)34)35-23(13)22-21(25)18(10-14(2)32)30-31(22)19-12-29-8-7-17(19)24(26,27)28/h4-9,11-12,14,32H,10H2,1-3H3.

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

1-[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 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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 172827553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).