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

C22H24N4O3 — CID 53029198

IUPACN-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(CN2CCCn3nc(C(=O)NCCc4ccco4)cc3C2=O)c1
InChIInChI=1S/C22H24N4O3/c1-16-5-2-6-17(13-16)15-25-10-4-11-26-20(22(25)28)14-19(24-26)21(27)23-9-8-18-7-3-12-29-18/h2-3,5-7,12-14H,4,8-11,15H2,1H3,(H,23,27)
InChIKeyXWRIXEHHOCTBJL-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.80
Rot. Bonds6

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

N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53029198) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53029198
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(CN2CCCn3nc(C(=O)NCCc4ccco4)cc3C2=O)c1
InChIInChI=1S/C22H24N4O3/c1-16-5-2-6-17(13-16)15-25-10-4-11-26-20(22(25)28)14-19(24-26)21(27)23-9-8-18-7-3-12-29-18/h2-3,5-7,12-14H,4,8-11,15H2,1H3,(H,23,27)
InChIKeyXWRIXEHHOCTBJL-UHFFFAOYSA-N
XLogP2.80
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53029198) is N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cccc(CN2CCCn3nc(C(=O)NCCc4ccco4)cc3C2=O)c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is XWRIXEHHOCTBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-5-2-6-17(13-16)15-25-10-4-11-26-20(22(25)28)14-19(24-26)21(27)23-9-8-18-7-3-12-29-18/h2-3,5-7,12-14H,4,8-11,15H2,1H3,(H,23,27).
What are the key properties of N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53029198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).