2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one

C18H11ClF3IN4O2 — CID 67219354

About 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one

2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one (PubChem CID 67219354) has the molecular formula C18H11ClF3IN4O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one
• PubChem CID: 67219354
• Molecular Formula: C18H11ClF3IN4O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 533.96
• IUPAC Name: 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one
• SMILES: CC1(I)C=CC2=NC(c3cc(C(F)(F)F)nn3-c3ncccc3Cl)OC(=O)C2=C1
• InChI: InChI=1S/C18H11ClF3IN4O2/c1-17(23)5-4-11-9(8-17)16(28)29-15(25-11)12-7-13(18(20,21)22)26-27(12)14-10(19)3-2-6-24-14/h2-8,15H,1H3
• InChIKey: IZGKESCDFFUXRP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 69.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one?

The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one (CID 67219354) is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one is CC1(I)C=CC2=NC(c3cc(C(F)(F)F)nn3-c3ncccc3Cl)OC(=O)C2=C1.

What is the InChIKey of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one?

The InChIKey is IZGKESCDFFUXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3IN4O2/c1-17(23)5-4-11-9(8-17)16(28)29-15(25-11)12-7-13(18(20,21)22)26-27(12)14-10(19)3-2-6-24-14/h2-8,15H,1H3.

What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one?

2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one has a molecular weight of 534.66 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-6-methyl-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 67219354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).