3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one

C19H17N3O2 — CID 118178156

IUPAC3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCOc1ccc2c(c1)-n1ncc(Cc3ccccc3)c1CC(=O)N2
InChIInChI=1S/C19H17N3O2/c1-24-15-7-8-16-18(10-15)22-17(11-19(23)21-16)14(12-20-22)9-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,21,23)
InChIKeyBXWWKZTVWPDPFY-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.97
Rot. Bonds3

About 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one

3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 118178156) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID118178156
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCOc1ccc2c(c1)-n1ncc(Cc3ccccc3)c1CC(=O)N2
InChIInChI=1S/C19H17N3O2/c1-24-15-7-8-16-18(10-15)22-17(11-19(23)21-16)14(12-20-22)9-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,21,23)
InChIKeyBXWWKZTVWPDPFY-UHFFFAOYSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 118178156) is 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one is COc1ccc2c(c1)-n1ncc(Cc3ccccc3)c1CC(=O)N2.
What is the InChIKey of 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is BXWWKZTVWPDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-24-15-7-8-16-18(10-15)22-17(11-19(23)21-16)14(12-20-22)9-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,21,23).
What are the key properties of 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one?
3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 319.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-methoxy-4,6-dihydropyrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 118178156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).