5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid

C17H19FN2O3 — CID 10064460

IUPAC5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid
SMILESCc1nn(CCCCC(=O)O)c(=O)cc1Cc1ccc(F)cc1
InChIInChI=1S/C17H19FN2O3/c1-12-14(10-13-5-7-15(18)8-6-13)11-16(21)20(19-12)9-3-2-4-17(22)23/h5-8,11H,2-4,9-10H2,1H3,(H,22,23)
InChIKeyFSSMHBOEDBRCDO-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.54
Rot. Bonds7

About 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid

5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid (PubChem CID 10064460) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid
PubChem CID10064460
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid
SMILESCc1nn(CCCCC(=O)O)c(=O)cc1Cc1ccc(F)cc1
InChIInChI=1S/C17H19FN2O3/c1-12-14(10-13-5-7-15(18)8-6-13)11-16(21)20(19-12)9-3-2-4-17(22)23/h5-8,11H,2-4,9-10H2,1H3,(H,22,23)
InChIKeyFSSMHBOEDBRCDO-UHFFFAOYSA-N
XLogP2.54
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.54
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 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid (CID 10064460) is 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid is Cc1nn(CCCCC(=O)O)c(=O)cc1Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid?
The InChIKey is FSSMHBOEDBRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-12-14(10-13-5-7-15(18)8-6-13)11-16(21)20(19-12)9-3-2-4-17(22)23/h5-8,11H,2-4,9-10H2,1H3,(H,22,23).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid?
5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid has a molecular weight of 318.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]pentanoic acid is sourced from PubChem (CID 10064460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).