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

C24H21F4N5O3 — CID 152891209

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

4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 152891209) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 152891209
• Molecular Formula: C24H21F4N5O3
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.16
• IUPAC Name: 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one
• SMILES: CC1=NN(c2ccc(OC(F)F)c(-c3n[nH]c(C)n3)c2)C(=O)C1C(=O)Cc1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C24H21F4N5O3/c1-12-20(18(34)10-14-5-4-6-15(9-14)24(3,27)28)22(35)33(32-12)16-7-8-19(36-23(25)26)17(11-16)21-29-13(2)30-31-21/h4-9,11,20,23H,10H2,1-3H3,(H,29,30,31)
• InChIKey: UDMHJVGZDSKMGV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	4.64
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 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one (CID 152891209) is 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one.

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

The canonical SMILES for 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(OC(F)F)c(-c3n[nH]c(C)n3)c2)C(=O)C1C(=O)Cc1cccc(C(C)(F)F)c1.

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

The InChIKey is UDMHJVGZDSKMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-12-20(18(34)10-14-5-4-6-15(9-14)24(3,27)28)22(35)33(32-12)16-7-8-19(36-23(25)26)17(11-16)21-29-13(2)30-31-21/h4-9,11,20,23H,10H2,1-3H3,(H,29,30,31).

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

4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 503.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 152891209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).