2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline

C26H24N4O3 — CID 4681939

About 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline

2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline (PubChem CID 4681939) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline
• PubChem CID: 4681939
• Molecular Formula: C26H24N4O3
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.18
• IUPAC Name: 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline
• SMILES: Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)N2
• InChI: InChI=1S/C26H24N4O3/c1-16-12-17(2)25-23(13-16)24-14-18(3)28-29(24)26(27-25)20-6-10-22(11-7-20)33-15-19-4-8-21(9-5-19)30(31)32/h4-14,26-27H,15H2,1-3H3
• InChIKey: LHAPLBPVWMBAGJ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 82.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline?

The IUPAC name of 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline (CID 4681939) is 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline.

What is the SMILES notation for 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline?

The canonical SMILES for 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline is Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)N2.

What is the InChIKey of 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline?

The InChIKey is LHAPLBPVWMBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-16-12-17(2)25-23(13-16)24-14-18(3)28-29(24)26(27-25)20-6-10-22(11-7-20)33-15-19-4-8-21(9-5-19)30(31)32/h4-14,26-27H,15H2,1-3H3.

What are the key properties of 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline?

2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline has a molecular weight of 440.50 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,9-trimethyl-5-[4-[(4-nitrophenyl)methoxy]phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline is sourced from PubChem (CID 4681939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).