2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid

C9H12FN3O3 — CID 114393993

IUPAC2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid
SMILESCCN(C)c1cnn(C(F)C(=O)O)c(=O)c1
InChIInChI=1S/C9H12FN3O3/c1-3-12(2)6-4-7(14)13(11-5-6)8(10)9(15)16/h4-5,8H,3H2,1-2H3,(H,15,16)
InChIKeyQIOLUCFIHRHTRO-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.25
Rot. Bonds4

About 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid

2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid (PubChem CID 114393993) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid
PubChem CID114393993
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid
SMILESCCN(C)c1cnn(C(F)C(=O)O)c(=O)c1
InChIInChI=1S/C9H12FN3O3/c1-3-12(2)6-4-7(14)13(11-5-6)8(10)9(15)16/h4-5,8H,3H2,1-2H3,(H,15,16)
InChIKeyQIOLUCFIHRHTRO-UHFFFAOYSA-N
XLogP0.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Fluoro-6-oxopyridazin-1-yl)propanoic acid
CID 162727173
2-(4-Fluoro-6-oxopyridazin-1-yl)acetic acid
CID 162728034
Ethyl 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 113579338
Ethyl 2-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 113579346
2-Fluoro-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)acetic acid
CID 114393812
2-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
CID 114393853
Ethyl 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 114393854
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
2-Fluoro-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 114393936
2-Fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetic acid
CID 114393959
Ethyl 2-fluoro-2-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114393960

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid (CID 114393993) is 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid is CCN(C)c1cnn(C(F)C(=O)O)c(=O)c1.
What is the InChIKey of 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
The InChIKey is QIOLUCFIHRHTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3/c1-3-12(2)6-4-7(14)13(11-5-6)8(10)9(15)16/h4-5,8H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid has a molecular weight of 229.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetic acid is sourced from PubChem (CID 114393993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).