1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid

C12H18N4O3 — CID 114695976

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESCN1CCN(CCn2nc(C(=O)O)ccc2=O)CC1
InChIInChI=1S/C12H18N4O3/c1-14-4-6-15(7-5-14)8-9-16-11(17)3-2-10(13-16)12(18)19/h2-3H,4-9H2,1H3,(H,18,19)
InChIKeyWXUDQGVNROJNDN-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.81
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid

1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114695976) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114695976
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESCN1CCN(CCn2nc(C(=O)O)ccc2=O)CC1
InChIInChI=1S/C12H18N4O3/c1-14-4-6-15(7-5-14)8-9-16-11(17)3-2-10(13-16)12(18)19/h2-3H,4-9H2,1H3,(H,18,19)
InChIKeyWXUDQGVNROJNDN-UHFFFAOYSA-N
XLogP-0.81
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid (CID 114695976) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid is CN1CCN(CCn2nc(C(=O)O)ccc2=O)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is WXUDQGVNROJNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-4-6-15(7-5-14)8-9-16-11(17)3-2-10(13-16)12(18)19/h2-3H,4-9H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid?
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114695976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).