2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid

C24H21N7O2 — CID 123277271

About 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid

2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid (PubChem CID 123277271) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 123277271
• Molecular Formula: C24H21N7O2
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid
• SMILES: Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)O)c3)cc1N(c1ccc(C#N)cc1)CC2C
• InChI: InChI=1S/C24H21N7O2/c1-15-12-30(20-6-3-17(10-25)4-7-20)22-9-18(19-11-26-29(13-19)14-23(32)33)5-8-21(22)31-16(2)27-28-24(15)31/h3-9,11,13,15H,12,14H2,1-2H3,(H,32,33)
• InChIKey: NOVAPDHUOXPHFP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid (CID 123277271) is 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid is Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)O)c3)cc1N(c1ccc(C#N)cc1)CC2C.

What is the InChIKey of 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

The InChIKey is NOVAPDHUOXPHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-15-12-30(20-6-3-17(10-25)4-7-20)22-9-18(19-11-26-29(13-19)14-23(32)33)5-8-21(22)31-16(2)27-28-24(15)31/h3-9,11,13,15H,12,14H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid has a molecular weight of 439.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 123277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).