3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one

C25H20FN5O4 — CID 3359708

About 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one

3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 3359708) has the molecular formula C25H20FN5O4 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 3359708
• Molecular Formula: C25H20FN5O4
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.15
• IUPAC Name: 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2F)cc1Cn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C25H20FN5O4/c1-35-23-11-10-16(12-17(23)14-29-15-18(13-27-29)31(33)34)24-28-21-8-4-2-6-19(21)25(32)30(24)22-9-5-3-7-20(22)26/h2-13,15,24,28H,14H2,1H3
• InChIKey: UJYOUSICZXTTHQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 102.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
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 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (CID 3359708) is 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The canonical SMILES for 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2F)cc1Cn1cc([N+](=O)[O-])cn1.

What is the InChIKey of 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The InChIKey is UJYOUSICZXTTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O4/c1-35-23-11-10-16(12-17(23)14-29-15-18(13-27-29)31(33)34)24-28-21-8-4-2-6-19(21)25(32)30(24)22-9-5-3-7-20(22)26/h2-13,15,24,28H,14H2,1H3.

What are the key properties of 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 473.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3359708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).