6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid

C9H11F3N2O3 — CID 115514359

IUPAC6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)4-1-5-14-7(15)3-2-6(13-14)8(16)17/h1-5H2,(H,16,17)
InChIKeyKCVFTFKSLNVKNQ-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.39
Rot. Bonds4

About 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid

6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 115514359) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID115514359
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)4-1-5-14-7(15)3-2-6(13-14)8(16)17/h1-5H2,(H,16,17)
InChIKeyKCVFTFKSLNVKNQ-UHFFFAOYSA-N
XLogP1.39
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
CID 4736916
1-(2-Methylpropyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
CID 16228205
1-Cyclopropyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
CID 155822205
6-(Hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3(2H)-one
CID 67150765
Ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-1,4,5,6-tetrahydro-pyridazine-3-carboxylate
CID 67150852
Methyl 6-oxo-1-(4,4,4-trifluorobutyl)-1,4,5,6-tetrahydro-pyridazine-3-carboxylate
CID 67151023
6-(Hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4,5-dihydro-pyridazin-3 (2H)-one
CID 67151400
6-Oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
CID 50986579
6-Oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 54961961
6-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61491283
6-Oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61492572
1-(2,2-Difluoroethyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63937995

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid (CID 115514359) is 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(CCCC(F)(F)F)C(=O)CC1.
What is the InChIKey of 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is KCVFTFKSLNVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)4-1-5-14-7(15)3-2-6(13-14)8(16)17/h1-5H2,(H,16,17).
What are the key properties of 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid?
6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(4,4,4-trifluorobutyl)-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 115514359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).