4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C32H28ClN5 — CID 40916471

About 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 40916471) has the molecular formula C32H28ClN5 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
• PubChem CID: 40916471
• Molecular Formula: C32H28ClN5
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.20
• IUPAC Name: 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
• SMILES: Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1
• InChI: InChI=1S/C32H28ClN5/c1-21-9-11-22(12-10-21)29-20-30(23-13-16-26(17-14-23)37(2)3)38(36-29)32-34-28-18-15-25(33)19-27(28)31(35-32)24-7-5-4-6-8-24/h4-19,30H,20H2,1-3H3/t30-/m1/s1
• InChIKey: RWSBMTJNRSBJJO-SSEXGKCCSA-N
• XLogP: 7.68
• TPSA: 44.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 40916471) is 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is Cc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1.

What is the InChIKey of 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

The InChIKey is RWSBMTJNRSBJJO-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H28ClN5/c1-21-9-11-22(12-10-21)29-20-30(23-13-16-26(17-14-23)37(2)3)38(36-29)32-34-28-18-15-25(33)19-27(28)31(35-32)24-7-5-4-6-8-24/h4-19,30H,20H2,1-3H3/t30-/m1/s1.

What are the key properties of 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?

4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 518.06 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 40916471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).