2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid

C11H15FN4O3 — CID 114393936

IUPAC2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESCN1CCN(c2cnn(C(F)C(=O)O)c(=O)c2)CC1
InChIInChI=1S/C11H15FN4O3/c1-14-2-4-15(5-3-14)8-6-9(17)16(13-7-8)10(12)11(18)19/h6-7,10H,2-5H2,1H3,(H,18,19)
InChIKeyYVUQQPLTAOUMRQ-UHFFFAOYSA-N
MW270.26 g/mol
LogP-0.45
Rot. Bonds3

About 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid

2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 114393936) has the molecular formula C11H15FN4O3 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID114393936
Molecular FormulaC11H15FN4O3
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESCN1CCN(c2cnn(C(F)C(=O)O)c(=O)c2)CC1
InChIInChI=1S/C11H15FN4O3/c1-14-2-4-15(5-3-14)8-6-9(17)16(13-7-8)10(12)11(18)19/h6-7,10H,2-5H2,1H3,(H,18,19)
InChIKeyYVUQQPLTAOUMRQ-UHFFFAOYSA-N
XLogP-0.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579354
2-Fluoro-2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579365
2-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
CID 114393853
2-Fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetic acid
CID 114393892
2-Fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetic acid
CID 114393914
Ethyl 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114393937
2-Fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetic acid
CID 114393959
2-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid
CID 114393993
2-[4-(Diethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
CID 114394037
2-Fluoro-2-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]acetic acid
CID 114394094
[Methyl-(2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-amino]-acetic acid
CID 68104963
propyl [4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]acetate
CID 28373896

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid (CID 114393936) is 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid is CN1CCN(c2cnn(C(F)C(=O)O)c(=O)c2)CC1.
What is the InChIKey of 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is YVUQQPLTAOUMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O3/c1-14-2-4-15(5-3-14)8-6-9(17)16(13-7-8)10(12)11(18)19/h6-7,10H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 270.26 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 114393936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).