2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C22H17F2N5O — CID 175009522

About 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 175009522) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 175009522
• Molecular Formula: C22H17F2N5O
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.14
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cncn1)(Cn1cc(C#Cc2ccccc2)cn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H17F2N5O/c23-19-8-9-20(21(24)10-19)22(30,14-29-16-25-15-27-29)13-28-12-18(11-26-28)7-6-17-4-2-1-3-5-17/h1-5,8-12,15-16,30H,13-14H2
• InChIKey: DECHXMSXNQFZGZ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 175009522) is 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)(Cn1cc(C#Cc2ccccc2)cn1)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is DECHXMSXNQFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c23-19-8-9-20(21(24)10-19)22(30,14-29-16-25-15-27-29)13-28-12-18(11-26-28)7-6-17-4-2-1-3-5-17/h1-5,8-12,15-16,30H,13-14H2.

What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 405.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 175009522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).