2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C19H12ClF3N4O2 — CID 174556951

About 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde

2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174556951) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde
• PubChem CID: 174556951
• Molecular Formula: C19H12ClF3N4O2
• Molecular Weight: 420.78 g/mol
• Exact Mass: 420.06
• IUPAC Name: 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde
• SMILES: Cc1ccc2c(c1)N=C(c1cc(C(F)(F)F)nn1-c1ncccc1Cl)OC2C=O
• InChI: InChI=1S/C19H12ClF3N4O2/c1-10-4-5-11-13(7-10)25-18(29-15(11)9-28)14-8-16(19(21,22)23)26-27(14)17-12(20)3-2-6-24-17/h2-9,15H,1H3
• InChIKey: ARCKDKDVYPMOAA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 69.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.78
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174556951) is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)N=C(c1cc(C(F)(F)F)nn1-c1ncccc1Cl)OC2C=O.

What is the InChIKey of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

The InChIKey is ARCKDKDVYPMOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c1-10-4-5-11-13(7-10)25-18(29-15(11)9-28)14-8-16(19(21,22)23)26-27(14)17-12(20)3-2-6-24-17/h2-9,15H,1H3.

What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 420.78 g/mol, XLogP of 4.60, 3 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]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).