7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline

C19H12F3N5O3 — CID 169230991

About 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline

7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline (PubChem CID 169230991) has the molecular formula C19H12F3N5O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline.

Molecular Properties

• Compound Name: 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline
• PubChem CID: 169230991
• Molecular Formula: C19H12F3N5O3
• Molecular Weight: 415.33 g/mol
• Exact Mass: 415.09
• IUPAC Name: 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline
• SMILES: COc1cc2ncnc(-c3cn(C(F)(F)F)nc3-c3ccccc3)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H12F3N5O3/c1-30-16-8-14-12(7-15(16)27(28)29)18(24-10-23-14)13-9-26(19(20,21)22)25-17(13)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: TZXLFJAPDGUPTJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.33
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline?

The IUPAC name of 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline (CID 169230991) is 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline.

What is the SMILES notation for 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline?

The canonical SMILES for 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline is COc1cc2ncnc(-c3cn(C(F)(F)F)nc3-c3ccccc3)c2cc1[N+](=O)[O-].

What is the InChIKey of 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline?

The InChIKey is TZXLFJAPDGUPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3/c1-30-16-8-14-12(7-15(16)27(28)29)18(24-10-23-14)13-9-26(19(20,21)22)25-17(13)11-5-3-2-4-6-11/h2-10H,1H3.

What are the key properties of 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline?

7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline has a molecular weight of 415.33 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-6-nitro-4-[3-phenyl-1-(trifluoromethyl)pyrazol-4-yl]quinazoline is sourced from PubChem (CID 169230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).