5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C23H31N5O3 — CID 50797887

IUPAC5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(CN2CCCn3nc(C(=O)NCCCN4CCOCC4)cc3C2=O)cc1
InChIInChI=1S/C23H31N5O3/c1-18-4-6-19(7-5-18)17-27-10-3-11-28-21(23(27)30)16-20(25-28)22(29)24-8-2-9-26-12-14-31-15-13-26/h4-7,16H,2-3,8-15,17H2,1H3,(H,24,29)
InChIKeyNLOXAEMROBVOIG-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.69
Rot. Bonds7

About 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50797887) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50797887
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(CN2CCCn3nc(C(=O)NCCCN4CCOCC4)cc3C2=O)cc1
InChIInChI=1S/C23H31N5O3/c1-18-4-6-19(7-5-18)17-27-10-3-11-28-21(23(27)30)16-20(25-28)22(29)24-8-2-9-26-12-14-31-15-13-26/h4-7,16H,2-3,8-15,17H2,1H3,(H,24,29)
InChIKeyNLOXAEMROBVOIG-UHFFFAOYSA-N
XLogP1.69
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077525
5-[(4-fluorophenyl)methyl]-N-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049795
5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 92986873
N-butyl-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034583
5-benzyl-4-oxo-N-propyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798056
5-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034560
5-[(4-chlorophenyl)methyl]-4-oxo-N-(3-propan-2-yloxypropyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964798
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049665
5,6-dimethyl-6-N-[(4-methylphenyl)methyl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46279011
5-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(2-piperidin-1-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42875333
5-[(2-methylphenyl)methyl]-N-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46050037
N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049701

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50797887) is 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(CN2CCCn3nc(C(=O)NCCCN4CCOCC4)cc3C2=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is NLOXAEMROBVOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-18-4-6-19(7-5-18)17-27-10-3-11-28-21(23(27)30)16-20(25-28)22(29)24-8-2-9-26-12-14-31-15-13-26/h4-7,16H,2-3,8-15,17H2,1H3,(H,24,29).
What are the key properties of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50797887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).