2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one

C25H23F4N5O3 — CID 162083632

About 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one

2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 162083632) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 162083632
• Molecular Formula: C25H23F4N5O3
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one
• SMILES: CCC(F)(F)c1cccc(CC(=O)C2C(=O)N(c3ccc(OC(F)F)c(-c4n[nH]c(C)n4)c3)N=C2C)c1
• InChI: InChI=1S/C25H23F4N5O3/c1-4-25(28,29)16-7-5-6-15(10-16)11-19(35)21-13(2)33-34(23(21)36)17-8-9-20(37-24(26)27)18(12-17)22-30-14(3)31-32-22/h5-10,12,21,24H,4,11H2,1-3H3,(H,30,31,32)
• InChIKey: ZCQZBVRXRBKBKN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one (CID 162083632) is 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one.

What is the SMILES notation for 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one?

The canonical SMILES for 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one is CCC(F)(F)c1cccc(CC(=O)C2C(=O)N(c3ccc(OC(F)F)c(-c4n[nH]c(C)n4)c3)N=C2C)c1.

What is the InChIKey of 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one?

The InChIKey is ZCQZBVRXRBKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c1-4-25(28,29)16-7-5-6-15(10-16)11-19(35)21-13(2)33-34(23(21)36)17-8-9-20(37-24(26)27)18(12-17)22-30-14(3)31-32-22/h5-10,12,21,24H,4,11H2,1-3H3,(H,30,31,32).

What are the key properties of 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one?

2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 517.48 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 162083632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).