5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid

C12H17N3O3 — CID 55142314

IUPAC5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid
SMILESCc1nnc(N2CCCOCC2)c(C(=O)O)c1C
InChIInChI=1S/C12H17N3O3/c1-8-9(2)13-14-11(10(8)12(16)17)15-4-3-6-18-7-5-15/h3-7H2,1-2H3,(H,16,17)
InChIKeyBTWSGVRNKGIMQG-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.02
Rot. Bonds2

About 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid

5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid (PubChem CID 55142314) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid
PubChem CID55142314
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid
SMILESCc1nnc(N2CCCOCC2)c(C(=O)O)c1C
InChIInChI=1S/C12H17N3O3/c1-8-9(2)13-14-11(10(8)12(16)17)15-4-3-6-18-7-5-15/h3-7H2,1-2H3,(H,16,17)
InChIKeyBTWSGVRNKGIMQG-UHFFFAOYSA-N
XLogP1.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethylmorpholin-4-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703015
3-(1,3-dihydroisoindol-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703197
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63155145
3-(2,2-dimethylpyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63219008
5,6-dimethyl-3-(3,4,5-trimethylpiperazin-1-yl)pyridazine-4-carboxylic acid
CID 114541183
5,6-diethyl-3-morpholin-4-ylpyridazine-4-carboxylic acid
CID 80517750
3-(azepan-1-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 61096668
6-(1,4-oxazepan-4-yl)pyridazine-3-carboxylic acid
CID 62973875
5-amino-6-(1,4-oxazepan-4-yl)pyridine-2-carboxamide
CID 114406478
3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62702869
3-(1,1-dioxo-1,4-thiazepan-4-yl)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136733794
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid (CID 55142314) is 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid is Cc1nnc(N2CCCOCC2)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid?
The InChIKey is BTWSGVRNKGIMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-9(2)13-14-11(10(8)12(16)17)15-4-3-6-18-7-5-15/h3-7H2,1-2H3,(H,16,17).
What are the key properties of 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(1,4-oxazepan-4-yl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 55142314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).