5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one

C22H19ClN4O2 — CID 46945629

IUPAC5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(=O)n1cc(C2=NC(Cc3ccccc3C)C(=O)Nc3ccc(Cl)cc32)cn1
InChIInChI=1S/C22H19ClN4O2/c1-13-5-3-4-6-15(13)9-20-22(29)26-19-8-7-17(23)10-18(19)21(25-20)16-11-24-27(12-16)14(2)28/h3-8,10-12,20H,9H2,1-2H3,(H,26,29)
InChIKeyFTAWZTDOAWXHBT-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.91
Rot. Bonds3

About 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one

5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46945629) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46945629
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(=O)n1cc(C2=NC(Cc3ccccc3C)C(=O)Nc3ccc(Cl)cc32)cn1
InChIInChI=1S/C22H19ClN4O2/c1-13-5-3-4-6-15(13)9-20-22(29)26-19-8-7-17(23)10-18(19)21(25-20)16-11-24-27(12-16)14(2)28/h3-8,10-12,20H,9H2,1-2H3,(H,26,29)
InChIKeyFTAWZTDOAWXHBT-UHFFFAOYSA-N
XLogP3.91
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide
CID 46945240
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46945627
7-chloro-3-[(2-chlorophenyl)methyl]-5-[6-(dimethylamino)-3-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46946839
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
2-amino-N-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]acetamide
CID 46946834
(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 50992446
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46945629) is 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one is CC(=O)n1cc(C2=NC(Cc3ccccc3C)C(=O)Nc3ccc(Cl)cc32)cn1.
What is the InChIKey of 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is FTAWZTDOAWXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-13-5-3-4-6-15(13)9-20-22(29)26-19-8-7-17(23)10-18(19)21(25-20)16-11-24-27(12-16)14(2)28/h3-8,10-12,20H,9H2,1-2H3,(H,26,29).
What are the key properties of 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 406.87 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).