6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid

C12H13N3O3S — CID 114696119

IUPAC6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid
SMILESCC(C)c1nc(Cn2nc(C(=O)O)ccc2=O)cs1
InChIInChI=1S/C12H13N3O3S/c1-7(2)11-13-8(6-19-11)5-15-10(16)4-3-9(14-15)12(17)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)
InChIKeyLKIHQUFMOCRXAL-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.57
Rot. Bonds4

About 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid

6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid (PubChem CID 114696119) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid
PubChem CID114696119
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid
SMILESCC(C)c1nc(Cn2nc(C(=O)O)ccc2=O)cs1
InChIInChI=1S/C12H13N3O3S/c1-7(2)11-13-8(6-19-11)5-15-10(16)4-3-9(14-15)12(17)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)
InChIKeyLKIHQUFMOCRXAL-UHFFFAOYSA-N
XLogP1.57
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973
5-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]pyridine-2-carboxylic acid
CID 79793804
3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 61487318
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-one
CID 61487353
2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 65172647
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696129
4-[(3-methylindazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole
CID 141439042
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 106453912
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905100
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid (CID 114696119) is 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid is CC(C)c1nc(Cn2nc(C(=O)O)ccc2=O)cs1.
What is the InChIKey of 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid?
The InChIKey is LKIHQUFMOCRXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7(2)11-13-8(6-19-11)5-15-10(16)4-3-9(14-15)12(17)18/h3-4,6-7H,5H2,1-2H3,(H,17,18).
What are the key properties of 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid?
6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 114696119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).