N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide

C18H22FN3O2 — CID 42138738

IUPACN-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C18H22FN3O2/c1-13(2)12-17(23)20-10-3-11-22-18(24)9-8-16(21-22)14-4-6-15(19)7-5-14/h4-9,13H,3,10-12H2,1-2H3,(H,20,23)
InChIKeyPUXIPWIZMRSZMQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.60
Rot. Bonds7

About N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide

N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide (PubChem CID 42138738) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide
PubChem CID42138738
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C18H22FN3O2/c1-13(2)12-17(23)20-10-3-11-22-18(24)9-8-16(21-22)14-4-6-15(19)7-5-14/h4-9,13H,3,10-12H2,1-2H3,(H,20,23)
InChIKeyPUXIPWIZMRSZMQ-UHFFFAOYSA-N
XLogP2.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide?
The IUPAC name of N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide (CID 42138738) is N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide is CC(C)CC(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide?
The InChIKey is PUXIPWIZMRSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13(2)12-17(23)20-10-3-11-22-18(24)9-8-16(21-22)14-4-6-15(19)7-5-14/h4-9,13H,3,10-12H2,1-2H3,(H,20,23).
What are the key properties of N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide?
N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide has a molecular weight of 331.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propyl]-3-methylbutanamide is sourced from PubChem (CID 42138738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).