(4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C23H23ClN6 — CID 70979282

About (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979282) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

• Compound Name: (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• PubChem CID: 70979282
• Molecular Formula: C23H23ClN6
• Molecular Weight: 418.93 g/mol
• Exact Mass: 418.17
• IUPAC Name: (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• SMILES: Cc1c(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)cnn1C
• InChI: InChI=1S/C23H23ClN6/c1-14-13-29(19-8-6-18(24)7-9-19)22-11-17(20-12-25-28(4)15(20)2)5-10-21(22)30-16(3)26-27-23(14)30/h5-12,14H,13H2,1-4H3/t14-/m1/s1
• InChIKey: SHIULCRPVXRVNO-CQSZACIVSA-N
• XLogP: 5.19
• TPSA: 51.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.93
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The IUPAC name of (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979282) is (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

What is the SMILES notation for (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The canonical SMILES for (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1c(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)cnn1C.

What is the InChIKey of (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The InChIKey is SHIULCRPVXRVNO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23ClN6/c1-14-13-29(19-8-6-18(24)7-9-19)22-11-17(20-12-25-28(4)15(20)2)5-10-21(22)30-16(3)26-27-23(14)30/h5-12,14H,13H2,1-4H3/t14-/m1/s1.

What are the key properties of (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

(4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 418.93 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).