1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid

C14H19N3O4 — CID 114696033

IUPAC1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
SMILESCC(C(=O)N1CCCCCC1)n1nc(C(=O)O)ccc1=O
InChIInChI=1S/C14H19N3O4/c1-10(13(19)16-8-4-2-3-5-9-16)17-12(18)7-6-11(15-17)14(20)21/h6-7,10H,2-5,8-9H2,1H3,(H,20,21)
InChIKeyANVQBBJDNDMLLS-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.91
Rot. Bonds3

About 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid

1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114696033) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114696033
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
SMILESCC(C(=O)N1CCCCCC1)n1nc(C(=O)O)ccc1=O
InChIInChI=1S/C14H19N3O4/c1-10(13(19)16-8-4-2-3-5-9-16)17-12(18)7-6-11(15-17)14(20)21/h6-7,10H,2-5,8-9H2,1H3,(H,20,21)
InChIKeyANVQBBJDNDMLLS-UHFFFAOYSA-N
XLogP0.91
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one
CID 122278751
1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid
CID 114695954
1-(3-methylbutan-2-yl)-6-oxopyridazine-3-carboxylic acid
CID 127019977
2-(1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyridin-4-ylpyridazin-3-one
CID 121101087
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 62128596
5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102644445
2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-6-(furan-2-yl)pyridazin-3-one
CID 121076220
6-(4-acetylpiperazine-1-carbonyl)-2-propan-2-ylpyridazin-3-one
CID 42161847
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 60710126
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
5-(dimethylamino)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]pyridazin-3-one
CID 97188792
5-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794863

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid (CID 114696033) is 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid is CC(C(=O)N1CCCCCC1)n1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is ANVQBBJDNDMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(13(19)16-8-4-2-3-5-9-16)17-12(18)7-6-11(15-17)14(20)21/h6-7,10H,2-5,8-9H2,1H3,(H,20,21).
What are the key properties of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid?
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114696033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).