3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid

C12H14F3N3O3 — CID 104920869

IUPAC3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)9(11(20)21)7-18-10(19)5-8(6-16-18)17-3-1-2-4-17/h5-6,9H,1-4,7H2,(H,20,21)
InChIKeyHLNIRFAXGHRNGC-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.11
Rot. Bonds4

About 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid (PubChem CID 104920869) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid
PubChem CID104920869
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)9(11(20)21)7-18-10(19)5-8(6-16-18)17-3-1-2-4-17/h5-6,9H,1-4,7H2,(H,20,21)
InChIKeyHLNIRFAXGHRNGC-UHFFFAOYSA-N
XLogP1.11
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic 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-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920874
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920892
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920895
3,3,3-Trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid
CID 104920899
2-[(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
CID 113579309
2-Methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 113579311
3-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 114393805
2,2-Dimethyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 114393832
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]propanoic acid
CID 114393843
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-methylpropanoic acid
CID 114393874
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanoic acid
CID 114393983
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanoic acid
CID 114394016

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid (CID 104920869) is 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid is O=C(O)C(Cn1ncc(N2CCCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid?
The InChIKey is HLNIRFAXGHRNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)9(11(20)21)7-18-10(19)5-8(6-16-18)17-3-1-2-4-17/h5-6,9H,1-4,7H2,(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid has a molecular weight of 305.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 104920869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).