6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one

C22H20N6O — CID 59386612

IUPAC6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one
SMILES[C-]#[N+]c1cccc(-c2cccc(C3(C)N=C(N)N(C)C(=O)c4cn(C)nc43)c2)c1
InChIInChI=1S/C22H20N6O/c1-22(19-18(13-27(3)26-19)20(29)28(4)21(23)25-22)16-9-5-7-14(11-16)15-8-6-10-17(12-15)24-2/h5-13H,1,3-4H3,(H2,23,25)
InChIKeyZJLOWQHLGZVISH-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.30
Rot. Bonds2

About 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one

6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one (PubChem CID 59386612) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one.

Molecular Properties

Compound Name6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one
PubChem CID59386612
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one
SMILES[C-]#[N+]c1cccc(-c2cccc(C3(C)N=C(N)N(C)C(=O)c4cn(C)nc43)c2)c1
InChIInChI=1S/C22H20N6O/c1-22(19-18(13-27(3)26-19)20(29)28(4)21(23)25-22)16-9-5-7-14(11-16)15-8-6-10-17(12-15)24-2/h5-13H,1,3-4H3,(H2,23,25)
InChIKeyZJLOWQHLGZVISH-UHFFFAOYSA-N
XLogP3.30
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-5-[3-(3-isocyanophenyl)phenyl]-5,8-dimethyl-6,8-diazaspiro[3.6]dec-6-en-9-one
CID 58771910
4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one
CID 70316871
2'-amino-6-(3-isocyanophenyl)-3'-methyl-1-oxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
CID 58424318
2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
CID 58424562
3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzamide
CID 25063752
1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea
CID 67578310
2-amino-5-[3-(1H-indol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25063755
methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate
CID 89097870
1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-(3-chlorophenyl)urea
CID 59387121
1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]ethyl]-3-cyclohexylurea
CID 89116093
(6S)-2-amino-3,6-dimethyl-6-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]-5H-pyrimidin-4-one
CID 59386916
2-amino-5-[3-(2,3-dimethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155516817

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one?
The IUPAC name of 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one (CID 59386612) is 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one.
What is the SMILES notation for 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one?
The canonical SMILES for 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one is [C-]#[N+]c1cccc(-c2cccc(C3(C)N=C(N)N(C)C(=O)c4cn(C)nc43)c2)c1.
What is the InChIKey of 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one?
The InChIKey is ZJLOWQHLGZVISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-22(19-18(13-27(3)26-19)20(29)28(4)21(23)25-22)16-9-5-7-14(11-16)15-8-6-10-17(12-15)24-2/h5-13H,1,3-4H3,(H2,23,25).
What are the key properties of 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one?
6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one has a molecular weight of 384.44 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[3-(3-isocyanophenyl)phenyl]-2,5,8-trimethylpyrazolo[3,4-e][1,3]diazepin-4-one is sourced from PubChem (CID 59386612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).