5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C21H21N5O2 — CID 50798087

IUPAC5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21N5O2/c27-20(23-14-17-8-4-9-22-13-17)18-12-19-21(28)25(10-5-11-26(19)24-18)15-16-6-2-1-3-7-16/h1-4,6-9,12-13H,5,10-11,14-15H2,(H,23,27)
InChIKeyMLYBHQXAMADRSF-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.25
Rot. Bonds5

About 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50798087) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50798087
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21N5O2/c27-20(23-14-17-8-4-9-22-13-17)18-12-19-21(28)25(10-5-11-26(19)24-18)15-16-6-2-1-3-7-16/h1-4,6-9,12-13H,5,10-11,14-15H2,(H,23,27)
InChIKeyMLYBHQXAMADRSF-UHFFFAOYSA-N
XLogP2.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798044
N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 20964817
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-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049849
N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 91906892
N-[(3-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034592
5-benzyl-2-(4-benzylpiperazine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 46347961
5-benzyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42876383
N-[(2-methoxyphenyl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034572
5-[(3-methoxyphenyl)methyl]-4-oxo-N-[(4-phenylphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46078774
N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086365
5-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034534

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50798087) is 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCc1cccnc1)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.
What is the InChIKey of 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is MLYBHQXAMADRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20(23-14-17-8-4-9-22-13-17)18-12-19-21(28)25(10-5-11-26(19)24-18)15-16-6-2-1-3-7-16/h1-4,6-9,12-13H,5,10-11,14-15H2,(H,23,27).
What are the key properties of 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-oxo-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50798087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).