2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile

C24H24N5O4S- — CID 88768495

IUPAC2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccccc1C#N)N([O-])CC(=O)N2CCS(C)(=O)=O
InChIInChI=1S/C24H24N5O4S/c1-17-22-23(20-11-7-6-10-19(20)14-25)29(31)16-21(30)27(12-13-34(2,32)33)24(22)28(26-17)15-18-8-4-3-5-9-18/h3-11,23H,12-13,15-16H2,1-2H3/q-1
InChIKeyYECSPDXQJFVAPE-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile

2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile (PubChem CID 88768495) has the molecular formula C24H24N5O4S- and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile
PubChem CID88768495
Molecular FormulaC24H24N5O4S-
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccccc1C#N)N([O-])CC(=O)N2CCS(C)(=O)=O
InChIInChI=1S/C24H24N5O4S/c1-17-22-23(20-11-7-6-10-19(20)14-25)29(31)16-21(30)27(12-13-34(2,32)33)24(22)28(26-17)15-18-8-4-3-5-9-18/h3-11,23H,12-13,15-16H2,1-2H3/q-1
InChIKeyYECSPDXQJFVAPE-UHFFFAOYSA-N
XLogP2.39
TPSA122.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile with MolForge

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Related Compounds

1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
CID 88769225
1-[(4-chlorophenyl)methyl]-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 99797405
1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
CID 116647153
2-(1-benzyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 170502552
2-(5-amino-3-methyl-2-oxo-4H-imidazol-4-yl)benzonitrile
CID 107937146
2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
CID 118977463
(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844805
4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
CID 101224071
(4R)-6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 876200
1-benzyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82586237
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile?
The IUPAC name of 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile (CID 88768495) is 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile is Cc1nn(Cc2ccccc2)c2c1C(c1ccccc1C#N)N([O-])CC(=O)N2CCS(C)(=O)=O.
What is the InChIKey of 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile?
The InChIKey is YECSPDXQJFVAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N5O4S/c1-17-22-23(20-11-7-6-10-19(20)14-25)29(31)16-21(30)27(12-13-34(2,32)33)24(22)28(26-17)15-18-8-4-3-5-9-18/h3-11,23H,12-13,15-16H2,1-2H3/q-1.
What are the key properties of 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile?
2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile has a molecular weight of 478.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile is sourced from PubChem (CID 88768495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).