1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone

C15H26N4O3 — CID 118746056

IUPAC1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccnn2CC(COCCN(C)C)C1
InChIInChI=1S/C15H26N4O3/c1-17(2)6-7-22-11-13-8-18(15(20)12-21-3)10-14-4-5-16-19(14)9-13/h4-5,13H,6-12H2,1-3H3
InChIKeyXKJMWNFOWRWZJH-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.07
Rot. Bonds7

About 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone

1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone (PubChem CID 118746056) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone
PubChem CID118746056
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccnn2CC(COCCN(C)C)C1
InChIInChI=1S/C15H26N4O3/c1-17(2)6-7-22-11-13-8-18(15(20)12-21-3)10-14-4-5-16-19(14)9-13/h4-5,13H,6-12H2,1-3H3
InChIKeyXKJMWNFOWRWZJH-UHFFFAOYSA-N
XLogP0.07
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone (CID 118746056) is 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone is COCC(=O)N1Cc2ccnn2CC(COCCN(C)C)C1.
What is the InChIKey of 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone?
The InChIKey is XKJMWNFOWRWZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-17(2)6-7-22-11-13-8-18(15(20)12-21-3)10-14-4-5-16-19(14)9-13/h4-5,13H,6-12H2,1-3H3.
What are the key properties of 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone?
1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone has a molecular weight of 310.40 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 118746056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).