(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H20F3N5O — CID 66999520

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 66999520) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 66999520
• Molecular Formula: C23H20F3N5O
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.16
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](n1cc(C=Cc2ccc(F)cc2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C23H20F3N5O/c1-16(31-12-18(11-28-31)3-2-17-4-6-19(24)7-5-17)23(32,13-30-15-27-14-29-30)21-9-8-20(25)10-22(21)26/h2-12,14-16,32H,13H2,1H3/t16-,23-/m1/s1
• InChIKey: YGTJHORIUNOVAX-WAIKUNEKSA-N
• XLogP: 4.21
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 66999520) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1cc(C=Cc2ccc(F)cc2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is YGTJHORIUNOVAX-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-16(31-12-18(11-28-31)3-2-17-4-6-19(24)7-5-17)23(32,13-30-15-27-14-29-30)21-9-8-20(25)10-22(21)26/h2-12,14-16,32H,13H2,1H3/t16-,23-/m1/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 439.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 66999520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).