1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one

C22H23N4O2- — CID 88769225

IUPAC1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccccc1)N([O-])C(C)C(=O)N2C
InChIInChI=1S/C22H23N4O2/c1-15-19-20(18-12-8-5-9-13-18)26(28)16(2)22(27)24(3)21(19)25(23-15)14-17-10-6-4-7-11-17/h4-13,16,20H,14H2,1-3H3/q-1
InChIKeyRNLOTJUXKGPJPR-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.49
Rot. Bonds3

About 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one

1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one (PubChem CID 88769225) has the molecular formula C22H23N4O2- and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
PubChem CID88769225
Molecular FormulaC22H23N4O2-
Molecular Weight375.45 g/mol
Exact Mass375.18
IUPAC Name1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccccc1)N([O-])C(C)C(=O)N2C
InChIInChI=1S/C22H23N4O2/c1-15-19-20(18-12-8-5-9-13-18)26(28)16(2)22(27)24(3)21(19)25(23-15)14-17-10-6-4-7-11-17/h4-13,16,20H,14H2,1-3H3/q-1
InChIKeyRNLOTJUXKGPJPR-UHFFFAOYSA-N
XLogP3.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
CID 56760721
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
5-benzyl-2-methyl-4-phenyl-1,2,5-oxadiazinane-3,6-dione
CID 101385697
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
(3R,8aS)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 95652926
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
(4R)-6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 876200
2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
CID 118977463
(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
The IUPAC name of 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one (CID 88769225) is 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one.
What is the SMILES notation for 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
The canonical SMILES for 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one is Cc1nn(Cc2ccccc2)c2c1C(c1ccccc1)N([O-])C(C)C(=O)N2C.
What is the InChIKey of 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
The InChIKey is RNLOTJUXKGPJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N4O2/c1-15-19-20(18-12-8-5-9-13-18)26(28)16(2)22(27)24(3)21(19)25(23-15)14-17-10-6-4-7-11-17/h4-13,16,20H,14H2,1-3H3/q-1.
What are the key properties of 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one has a molecular weight of 375.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,6,8-trimethyl-5-oxido-4-phenyl-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-7-one is sourced from PubChem (CID 88769225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).