[(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate

C24H22ClN7O4S — CID 118437931

About [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate

[(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate (PubChem CID 118437931) has the molecular formula C24H22ClN7O4S and a molecular weight of 540.01 g/mol. Its IUPAC name is [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
• PubChem CID: 118437931
• Molecular Formula: C24H22ClN7O4S
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.11
• IUPAC Name: [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
• SMILES: Cc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2COS(C)(=O)=O
• InChI: InChI=1S/C24H22ClN7O4S/c1-14-29-30-24-20(13-36-37(2,34)35)28-23(15-3-6-18(25)7-4-15)19-9-16(5-8-21(19)32(14)24)17-10-27-31(11-17)12-22(26)33/h3-11,20H,12-13H2,1-2H3,(H2,26,33)/t20-/m0/s1
• InChIKey: ZZJJMUOPZJGNMG-FQEVSTJZSA-N
• XLogP: 2.45
• TPSA: 147.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?

The IUPAC name of [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate (CID 118437931) is [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate.

What is the SMILES notation for [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?

The canonical SMILES for [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate is Cc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2COS(C)(=O)=O.

What is the InChIKey of [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?

The InChIKey is ZZJJMUOPZJGNMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClN7O4S/c1-14-29-30-24-20(13-36-37(2,34)35)28-23(15-3-6-18(25)7-4-15)19-9-16(5-8-21(19)32(14)24)17-10-27-31(11-17)12-22(26)33/h3-11,20H,12-13H2,1-2H3,(H2,26,33)/t20-/m0/s1.

What are the key properties of [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?

[(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate has a molecular weight of 540.01 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 118437931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).