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

C23H26N4O3 — CID 53029197

IUPACN-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(CN2CCCn3nc(C(=O)NC(C)Cc4ccco4)cc3C2=O)c1
InChIInChI=1S/C23H26N4O3/c1-16-6-3-7-18(12-16)15-26-9-5-10-27-21(23(26)29)14-20(25-27)22(28)24-17(2)13-19-8-4-11-30-19/h3-4,6-8,11-12,14,17H,5,9-10,13,15H2,1-2H3,(H,24,28)
InChIKeyHUMDXJZBNZDGOZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.19
Rot. Bonds6

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

N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53029197) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53029197
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(CN2CCCn3nc(C(=O)NC(C)Cc4ccco4)cc3C2=O)c1
InChIInChI=1S/C23H26N4O3/c1-16-6-3-7-18(12-16)15-26-9-5-10-27-21(23(26)29)14-20(25-27)22(28)24-17(2)13-19-8-4-11-30-19/h3-4,6-8,11-12,14,17H,5,9-10,13,15H2,1-2H3,(H,24,28)
InChIKeyHUMDXJZBNZDGOZ-UHFFFAOYSA-N
XLogP3.19
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53029197) is N-[1-(furan-2-yl)propan-2-yl]-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-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cccc(CN2CCCn3nc(C(=O)NC(C)Cc4ccco4)cc3C2=O)c1.
What is the InChIKey of N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is HUMDXJZBNZDGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-6-3-7-18(12-16)15-26-9-5-10-27-21(23(26)29)14-20(25-27)22(28)24-17(2)13-19-8-4-11-30-19/h3-4,6-8,11-12,14,17H,5,9-10,13,15H2,1-2H3,(H,24,28).
What are the key properties of N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)propan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53029197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).