N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide

C22H21ClFN3O3 — CID 16885559

IUPACN-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-2-30-17-8-5-15(6-9-17)20-11-12-22(29)27(26-20)13-3-4-21(28)25-16-7-10-19(24)18(23)14-16/h5-12,14H,2-4,13H2,1H3,(H,25,28)
InChIKeyMVGOPUPQCICLHU-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.52
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide

N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 16885559) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID16885559
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-2-30-17-8-5-15(6-9-17)20-11-12-22(29)27(26-20)13-3-4-21(28)25-16-7-10-19(24)18(23)14-16/h5-12,14H,2-4,13H2,1H3,(H,25,28)
InChIKeyMVGOPUPQCICLHU-UHFFFAOYSA-N
XLogP4.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide (CID 16885559) is N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide is CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is MVGOPUPQCICLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-2-30-17-8-5-15(6-9-17)20-11-12-22(29)27(26-20)13-3-4-21(28)25-16-7-10-19(24)18(23)14-16/h5-12,14H,2-4,13H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 429.88 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 16885559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).