5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C24H26N4O3 — CID 46347971

IUPAC5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C24H26N4O3/c1-2-31-22-12-7-6-11-19(22)16-25-23(29)20-15-21-24(30)27(13-8-14-28(21)26-20)17-18-9-4-3-5-10-18/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,25,29)
InChIKeyXXLPOOCZCWLJQU-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.26
Rot. Bonds7

About 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46347971) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID46347971
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C24H26N4O3/c1-2-31-22-12-7-6-11-19(22)16-25-23(29)20-15-21-24(30)27(13-8-14-28(21)26-20)17-18-9-4-3-5-10-18/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,25,29)
InChIKeyXXLPOOCZCWLJQU-UHFFFAOYSA-N
XLogP3.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46347971) is 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.
What is the InChIKey of 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is XXLPOOCZCWLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-2-31-22-12-7-6-11-19(22)16-25-23(29)20-15-21-24(30)27(13-8-14-28(21)26-20)17-18-9-4-3-5-10-18/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,25,29).
What are the key properties of 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46347971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).