N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide

C23H24FN5O2 — CID 50789131

IUPACN-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H24FN5O2/c1-16-13-17(2)15-19(14-16)25-23(31)28-11-9-27(10-12-28)21-7-8-22(30)29(26-21)20-5-3-18(24)4-6-20/h3-8,13-15H,9-12H2,1-2H3,(H,25,31)
InChIKeySXSVKZSYGXRMEW-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.34
Rot. Bonds3

About N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide

N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide (PubChem CID 50789131) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
PubChem CID50789131
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC NameN-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H24FN5O2/c1-16-13-17(2)15-19(14-16)25-23(31)28-11-9-27(10-12-28)21-7-8-22(30)29(26-21)20-5-3-18(24)4-6-20/h3-8,13-15H,9-12H2,1-2H3,(H,25,31)
InChIKeySXSVKZSYGXRMEW-UHFFFAOYSA-N
XLogP3.34
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide (CID 50789131) is N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide?
The InChIKey is SXSVKZSYGXRMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-16-13-17(2)15-19(14-16)25-23(31)28-11-9-27(10-12-28)21-7-8-22(30)29(26-21)20-5-3-18(24)4-6-20/h3-8,13-15H,9-12H2,1-2H3,(H,25,31).
What are the key properties of N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide?
N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 50789131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).