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[(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(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
SMILESCc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2COS(C)(=O)=O
InChIInChI=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
InChIKeyZZJJMUOPZJGNMG-FQEVSTJZSA-N
MW540.01 g/mol
LogP2.45
Rot. Bonds7

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 CID118437931
Molecular FormulaC24H22ClN7O4S
Molecular Weight540.01 g/mol
Exact Mass539.11
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
SMILESCc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2COS(C)(=O)=O
InChIInChI=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
InChIKeyZZJJMUOPZJGNMG-FQEVSTJZSA-N
XLogP2.45
TPSA147.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.01
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).

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