[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate

C20H15Cl2F3N4O3S — CID 54551100

About [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate

[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate (PubChem CID 54551100) has the molecular formula C20H15Cl2F3N4O3S and a molecular weight of 519.33 g/mol. Its IUPAC name is [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate.

Molecular Properties

• Compound Name: [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
• PubChem CID: 54551100
• Molecular Formula: C20H15Cl2F3N4O3S
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.02
• IUPAC Name: [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
• SMILES: Cc1ccccc1C(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
• InChI: InChI=1S/C20H15Cl2F3N4O3S/c1-10-5-3-4-6-12(10)19(30)32-27-9-15-17(33(2)31)18(26)29(28-15)16-13(21)7-11(8-14(16)22)20(23,24)25/h3-9H,26H2,1-2H3
• InChIKey: ZJZBQGAEZWVQEU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?

The IUPAC name of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate (CID 54551100) is [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate.

What is the SMILES notation for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?

The canonical SMILES for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O.

What is the InChIKey of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?

The InChIKey is ZJZBQGAEZWVQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3S/c1-10-5-3-4-6-12(10)19(30)32-27-9-15-17(33(2)31)18(26)29(28-15)16-13(21)7-11(8-14(16)22)20(23,24)25/h3-9H,26H2,1-2H3.

What are the key properties of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?

[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate has a molecular weight of 519.33 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate is sourced from PubChem (CID 54551100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).