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

C26H23N5O4 — CID 1131653

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

(2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 1131653) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 1131653
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C26H23N5O4/c1-35-24-12-11-19(13-20(24)16-29-17-21(14-27-29)31(33)34)25-28-23-10-6-5-9-22(23)26(32)30(25)15-18-7-3-2-4-8-18/h2-14,17,25,28H,15-16H2,1H3/t25-/m0/s1
• InChIKey: BZWNKUGMWXJQII-VWLOTQADSA-N
• XLogP: 4.61
• TPSA: 102.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	4.61
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 (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one (CID 1131653) is (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

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

The canonical SMILES for (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1.

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

The InChIKey is BZWNKUGMWXJQII-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-35-24-12-11-19(13-20(24)16-29-17-21(14-27-29)31(33)34)25-28-23-10-6-5-9-22(23)26(32)30(25)15-18-7-3-2-4-8-18/h2-14,17,25,28H,15-16H2,1H3/t25-/m0/s1.

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

(2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 469.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 1131653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).