6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine

C17H21N3O2 — CID 154685664

IUPAC6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
SMILESCc1cc2n(n1)CCN(C(C)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H21N3O2/c1-12-9-15-5-6-19(7-8-20(15)18-12)13(2)14-3-4-16-17(10-14)22-11-21-16/h3-4,9-10,13H,5-8,11H2,1-2H3
InChIKeyQGDYPMXYICKGAL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.54
Rot. Bonds2

About 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine

6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine (PubChem CID 154685664) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
PubChem CID154685664
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
SMILESCc1cc2n(n1)CCN(C(C)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H21N3O2/c1-12-9-15-5-6-19(7-8-20(15)18-12)13(2)14-3-4-16-17(10-14)22-11-21-16/h3-4,9-10,13H,5-8,11H2,1-2H3
InChIKeyQGDYPMXYICKGAL-UHFFFAOYSA-N
XLogP2.54
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685761
7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
CID 154685814
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
CID 154685671
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145023395
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide
CID 145023476

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine?
The IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine (CID 154685664) is 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine is Cc1cc2n(n1)CCN(C(C)c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine?
The InChIKey is QGDYPMXYICKGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-9-15-5-6-19(7-8-20(15)18-12)13(2)14-3-4-16-17(10-14)22-11-21-16/h3-4,9-10,13H,5-8,11H2,1-2H3.
What are the key properties of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine?
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine has a molecular weight of 299.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 154685664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).