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

C25H20ClN5O4 — CID 40785180

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

(2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 40785180) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 40785180
• Molecular Formula: C25H20ClN5O4
• Molecular Weight: 489.92 g/mol
• Exact Mass: 489.12
• IUPAC Name: (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C25H20ClN5O4/c1-35-23-11-6-16(12-17(23)14-29-15-20(13-27-29)31(33)34)24-28-22-5-3-2-4-21(22)25(32)30(24)19-9-7-18(26)8-10-19/h2-13,15,24,28H,14H2,1H3/t24-/m1/s1
• InChIKey: ZNSBRMJPBHTYBL-XMMPIXPASA-N
• XLogP: 5.27
• TPSA: 102.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.92
LogP ≤ 5	5.27
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 (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (CID 40785180) is (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

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

The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1.

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

The InChIKey is ZNSBRMJPBHTYBL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-35-23-11-6-16(12-17(23)14-29-15-20(13-27-29)31(33)34)24-28-22-5-3-2-4-21(22)25(32)30(24)19-9-7-18(26)8-10-19/h2-13,15,24,28H,14H2,1H3/t24-/m1/s1.

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

(2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 489.92 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40785180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).