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

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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).