[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C27H25N5O3 — CID 6212017

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 6212017) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• PubChem CID: 6212017
• Molecular Formula: C27H25N5O3
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.20
• IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2C)cc1
• InChI: InChI=1S/C27H25N5O3/c1-18-8-10-21(11-9-18)16-32-20(3)22(19(2)30-32)12-13-26(33)35-17-25-29-24-7-5-4-6-23(24)27(34)31(25)15-14-28/h4-13H,15-17H2,1-3H3/b13-12+
• InChIKey: DRSARGIINPMAJJ-OUKQBFOZSA-N
• XLogP: 3.85
• TPSA: 102.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 6212017) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2C)cc1.

What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The InChIKey is DRSARGIINPMAJJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-18-8-10-21(11-9-18)16-32-20(3)22(19(2)30-32)12-13-26(33)35-17-25-29-24-7-5-4-6-23(24)27(34)31(25)15-14-28/h4-13H,15-17H2,1-3H3/b13-12+.

What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 467.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6212017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).