(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H19F2N7O3 — CID 66999671

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 66999671) has the molecular formula C22H19F2N7O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)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-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 66999671
• Molecular Formula: C22H19F2N7O3
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.15
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](n1cc(C=Cc2ccc([N+](=O)[O-])cn2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H19F2N7O3/c1-15(22(32,12-29-14-25-13-28-29)20-7-3-17(23)8-21(20)24)30-11-16(9-27-30)2-4-18-5-6-19(10-26-18)31(33)34/h2-11,13-15,32H,12H2,1H3/t15-,22-/m1/s1
• InChIKey: WSQYTSOZFGNDMB-IVZQSRNASA-N
• XLogP: 3.38
• TPSA: 124.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)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-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 66999671) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)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-(5-nitro-2-pyridinyl)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-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1cc(C=Cc2ccc([N+](=O)[O-])cn2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is WSQYTSOZFGNDMB-IVZQSRNASA-N. The full InChI is InChI=1S/C22H19F2N7O3/c1-15(22(32,12-29-14-25-13-28-29)20-7-3-17(23)8-21(20)24)30-11-16(9-27-30)2-4-18-5-6-19(10-26-18)31(33)34/h2-11,13-15,32H,12H2,1H3/t15-,22-/m1/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 467.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 66999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).