1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid

C12H14F2N2O3 — CID 114224216

IUPAC1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC2CCCC(F)(F)C2)n1
InChIInChI=1S/C12H14F2N2O3/c13-12(14)5-1-2-8(6-12)7-16-10(17)4-3-9(15-16)11(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)
InChIKeyZJPMQPFLCLCKNU-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.77
Rot. Bonds3

About 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid

1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114224216) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114224216
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC2CCCC(F)(F)C2)n1
InChIInChI=1S/C12H14F2N2O3/c13-12(14)5-1-2-8(6-12)7-16-10(17)4-3-9(15-16)11(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)
InChIKeyZJPMQPFLCLCKNU-UHFFFAOYSA-N
XLogP1.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid
CID 114695993
6-Oxo-1-(2-propylcyclopropyl)pyridazine-3-carboxylic acid
CID 139522052
1-Cyclohexyl-6-oxopyridazine-3-carboxylic acid
CID 61271621
Methyl 1-(cyclohexylmethyl)-6-oxopyridazine-3-carboxylate
CID 71999560
1-(Cyclopentylmethyl)-6-oxopyridazine-3-carboxylic acid
CID 84130943
1-(4-Methylpentyl)-6-oxopyridazine-3-carboxylic acid
CID 84132617
1-(Cyclohexylmethyl)-6-oxopyridazine-3-carboxylic acid
CID 84146911
1-(2-Cyclopentylethyl)-6-oxopyridazine-3-carboxylic acid
CID 84146953
1-(2-Cyclohexylethyl)-6-oxopyridazine-3-carboxylic acid
CID 84169459
1-(4-Ethylcyclohexyl)-6-oxopyridazine-3-carboxylic acid
CID 113618570
1-(3-Ethylcyclohexyl)-6-oxopyridazine-3-carboxylic acid
CID 113618588
1-(2-Ethylcyclohexyl)-6-oxopyridazine-3-carboxylic acid
CID 113618593

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid (CID 114224216) is 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CC2CCCC(F)(F)C2)n1.
What is the InChIKey of 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is ZJPMQPFLCLCKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-12(14)5-1-2-8(6-12)7-16-10(17)4-3-9(15-16)11(18)19/h3-4,8H,1-2,5-7H2,(H,18,19).
What are the key properties of 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid?
1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114224216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).