5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid

C12H19N3O2 — CID 62710596

IUPAC5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid
SMILESCc1nnc(NC(C)C(C)C)c(C(=O)O)c1C
InChIInChI=1S/C12H19N3O2/c1-6(2)8(4)13-11-10(12(16)17)7(3)9(5)14-15-11/h6,8H,1-5H3,(H,13,15)(H,16,17)
InChIKeyXZSQVFWIJCPDCG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.25
Rot. Bonds4

About 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid

5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid (PubChem CID 62710596) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid
PubChem CID62710596
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid
SMILESCc1nnc(NC(C)C(C)C)c(C(=O)O)c1C
InChIInChI=1S/C12H19N3O2/c1-6(2)8(4)13-11-10(12(16)17)7(3)9(5)14-15-11/h6,8H,1-5H3,(H,13,15)(H,16,17)
InChIKeyXZSQVFWIJCPDCG-UHFFFAOYSA-N
XLogP2.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4-Difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 169123833
3-(6-Azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 169123881
5-Methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 169124382
3-(Azepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 169124766
5,6-Dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
CID 55107752
5,6-Dimethyl-3-[propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
CID 62701668
3-[(4-Fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62701693
3-[(2-Fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62702539
5,6-Dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
CID 62702859
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703199
3-[(3-Fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703511
3-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703534

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid (CID 62710596) is 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid is Cc1nnc(NC(C)C(C)C)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid?
The InChIKey is XZSQVFWIJCPDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-6(2)8(4)13-11-10(12(16)17)7(3)9(5)14-15-11/h6,8H,1-5H3,(H,13,15)(H,16,17).
What are the key properties of 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(3-methylbutan-2-ylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 62710596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).