[4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate

C27H27ClN4O5 — CID 170949141

About [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate

[4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 170949141) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 170949141
• Molecular Formula: C27H27ClN4O5
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2nccnc2c1
• InChI: InChI=1S/C27H27ClN4O5/c1-27(2,3)26(35)37-16-36-25(34)11-10-24(33)32-23(15-21(31-32)17-4-7-19(28)8-5-17)18-6-9-20-22(14-18)30-13-12-29-20/h4-9,12-14,23H,10-11,15-16H2,1-3H3
• InChIKey: SLQAIMYDGRVVEX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate (CID 170949141) is [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2nccnc2c1.

What is the InChIKey of [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is SLQAIMYDGRVVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-27(2,3)26(35)37-16-36-25(34)11-10-24(33)32-23(15-21(31-32)17-4-7-19(28)8-5-17)18-6-9-20-22(14-18)30-13-12-29-20/h4-9,12-14,23H,10-11,15-16H2,1-3H3.

What are the key properties of [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate?

[4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 522.99 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).