1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid

C8H9FN2O3 — CID 114696016

IUPAC1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCCF)n1
InChIInChI=1S/C8H9FN2O3/c9-4-1-5-11-7(12)3-2-6(10-11)8(13)14/h2-3H,1,4-5H2,(H,13,14)
InChIKeyMPGOAHXTKXTORO-UHFFFAOYSA-N
MW200.17 g/mol
LogP0.30
Rot. Bonds4

About 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid

1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid (PubChem CID 114696016) has the molecular formula C8H9FN2O3 and a molecular weight of 200.17 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid
PubChem CID114696016
Molecular FormulaC8H9FN2O3
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCCF)n1
InChIInChI=1S/C8H9FN2O3/c9-4-1-5-11-7(12)3-2-6(10-11)8(13)14/h2-3H,1,4-5H2,(H,13,14)
InChIKeyMPGOAHXTKXTORO-UHFFFAOYSA-N
XLogP0.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-Dihydro-6-oxo-1-propyl-3-pyridazinecarboxylic acid
CID 2119245
1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 2366695
1-Butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 1965473
1-(2-Fluoroethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 114696025
Methyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
CID 139512250
1-Ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 2084045
1-(2-Methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 8899701
2,2-Difluoroethyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 53597680
3-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]propanoic acid
CID 86775701
3,3,3-Trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773377
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxylic acid
CID 114695794
6-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridazine-3-carboxylic acid
CID 114695822

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid (CID 114696016) is 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCCF)n1.
What is the InChIKey of 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid?
The InChIKey is MPGOAHXTKXTORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O3/c9-4-1-5-11-7(12)3-2-6(10-11)8(13)14/h2-3H,1,4-5H2,(H,13,14).
What are the key properties of 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid?
1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid has a molecular weight of 200.17 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114696016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).