5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one

C24H27FN4O — CID 110200153

IUPAC5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(Cc2cn[nH]c2-c2ccc(F)cc2)CCCCCN1
InChIInChI=1S/C24H27FN4O/c25-21-11-9-19(10-12-21)24-20(16-27-28-24)17-29-14-6-2-5-13-26-23(30)15-22(29)18-7-3-1-4-8-18/h1,3-4,7-12,16,22H,2,5-6,13-15,17H2,(H,26,30)(H,27,28)
InChIKeyZUICUSYBZCQVPM-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.45
Rot. Bonds4

About 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one

5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one (PubChem CID 110200153) has the molecular formula C24H27FN4O and a molecular weight of 406.50 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one.

Molecular Properties

Compound Name5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one
PubChem CID110200153
Molecular FormulaC24H27FN4O
Molecular Weight406.50 g/mol
Exact Mass406.22
IUPAC Name5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(Cc2cn[nH]c2-c2ccc(F)cc2)CCCCCN1
InChIInChI=1S/C24H27FN4O/c25-21-11-9-19(10-12-21)24-20(16-27-28-24)17-29-14-6-2-5-13-26-23(30)15-22(29)18-7-3-1-4-8-18/h1,3-4,7-12,16,22H,2,5-6,13-15,17H2,(H,26,30)(H,27,28)
InChIKeyZUICUSYBZCQVPM-UHFFFAOYSA-N
XLogP4.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one?
The IUPAC name of 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one (CID 110200153) is 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one?
The canonical SMILES for 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one is O=C1CC(c2ccccc2)N(Cc2cn[nH]c2-c2ccc(F)cc2)CCCCCN1.
What is the InChIKey of 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one?
The InChIKey is ZUICUSYBZCQVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c25-21-11-9-19(10-12-21)24-20(16-27-28-24)17-29-14-6-2-5-13-26-23(30)15-22(29)18-7-3-1-4-8-18/h1,3-4,7-12,16,22H,2,5-6,13-15,17H2,(H,26,30)(H,27,28).
What are the key properties of 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one?
5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one has a molecular weight of 406.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,5-diazecan-2-one is sourced from PubChem (CID 110200153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).