3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid

C12H9FN2O2 — CID 90174594

IUPAC3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1Cc1ccc(F)cc1
InChIInChI=1S/C12H9FN2O2/c13-9-3-1-8(2-4-9)7-11-10(12(16)17)5-6-14-15-11/h1-6H,7H2,(H,16,17)
InChIKeyIKIDKLFRZHENCC-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.90
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid

3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid (PubChem CID 90174594) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid
PubChem CID90174594
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1Cc1ccc(F)cc1
InChIInChI=1S/C12H9FN2O2/c13-9-3-1-8(2-4-9)7-11-10(12(16)17)5-6-14-15-11/h1-6H,7H2,(H,16,17)
InChIKeyIKIDKLFRZHENCC-UHFFFAOYSA-N
XLogP1.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid (CID 90174594) is 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid?
The InChIKey is IKIDKLFRZHENCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-9-3-1-8(2-4-9)7-11-10(12(16)17)5-6-14-15-11/h1-6H,7H2,(H,16,17).
What are the key properties of 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid?
3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid has a molecular weight of 232.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 90174594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).