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

C23H23FN4O2 — CID 53034527

IUPACN-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)c(C)c1
InChIInChI=1S/C23H23FN4O2/c1-15-7-8-19(16(2)11-15)25-22(29)20-13-21-23(30)27(9-4-10-28(21)26-20)14-17-5-3-6-18(24)12-17/h3,5-8,11-13H,4,9-10,14H2,1-2H3,(H,25,29)
InChIKeyRGRYAKCYVKOAJQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.94
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53034527) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53034527
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC NameN-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)c(C)c1
InChIInChI=1S/C23H23FN4O2/c1-15-7-8-19(16(2)11-15)25-22(29)20-13-21-23(30)27(9-4-10-28(21)26-20)14-17-5-3-6-18(24)12-17/h3,5-8,11-13H,4,9-10,14H2,1-2H3,(H,25,29)
InChIKeyRGRYAKCYVKOAJQ-UHFFFAOYSA-N
XLogP3.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53034527) is N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(NC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is RGRYAKCYVKOAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15-7-8-19(16(2)11-15)25-22(29)20-13-21-23(30)27(9-4-10-28(21)26-20)14-17-5-3-6-18(24)12-17/h3,5-8,11-13H,4,9-10,14H2,1-2H3,(H,25,29).
What are the key properties of N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53034527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).