5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid

C10H11N3O2 — CID 62709795

IUPAC5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid
SMILESC#CCNc1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C10H11N3O2/c1-4-5-11-9-8(10(14)15)6(2)7(3)12-13-9/h1H,5H2,2-3H3,(H,11,13)(H,14,15)
InChIKeyMXVJJGXLIVXNPS-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.84
Rot. Bonds3

About 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid

5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid (PubChem CID 62709795) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid
PubChem CID62709795
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid
SMILESC#CCNc1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C10H11N3O2/c1-4-5-11-9-8(10(14)15)6(2)7(3)12-13-9/h1H,5H2,2-3H3,(H,11,13)(H,14,15)
InChIKeyMXVJJGXLIVXNPS-UHFFFAOYSA-N
XLogP0.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
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-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703534
3-[(3,4-Difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62709325
5,6-Dimethyl-3-[(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
CID 62709593
3-[(2-Fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62709770

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid (CID 62709795) is 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid is C#CCNc1nnc(C)c(C)c1C(=O)O.
What is the InChIKey of 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid?
The InChIKey is MXVJJGXLIVXNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-4-5-11-9-8(10(14)15)6(2)7(3)12-13-9/h1H,5H2,2-3H3,(H,11,13)(H,14,15).
What are the key properties of 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid has a molecular weight of 205.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 62709795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).