3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

C16H16F3N5O5 — CID 163691130

IUPAC3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(C(=O)NCCc2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H15N5O3.C2HF3O2/c20-13(21)4-9-19-8-3-11(10-18-19)14(22)17-7-2-12-15-5-1-6-16-12;3-2(4,5)1(6)7/h1,3,5-6,8,10H,2,4,7,9H2,(H-,17,20,21,22);(H,6,7)
InChIKeyMJNAJAHUSYTAHS-UHFFFAOYSA-N
MW415.33 g/mol
LogP-1.10
Rot. Bonds7

About 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 163691130) has the molecular formula C16H16F3N5O5 and a molecular weight of 415.33 g/mol. Its IUPAC name is 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID163691130
Molecular FormulaC16H16F3N5O5
Molecular Weight415.33 g/mol
Exact Mass415.11
IUPAC Name3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(C(=O)NCCc2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H15N5O3.C2HF3O2/c20-13(21)4-9-19-8-3-11(10-18-19)14(22)17-7-2-12-15-5-1-6-16-12;3-2(4,5)1(6)7/h1,3,5-6,8,10H,2,4,7,9H2,(H-,17,20,21,22);(H,6,7)
InChIKeyMJNAJAHUSYTAHS-UHFFFAOYSA-N
XLogP-1.10
TPSA149.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
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3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
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CID 159463538
3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 162507773
fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 163691130) is 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is O=C(O)CC[n+]1ccc(C(=O)NCCc2ncccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is MJNAJAHUSYTAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3.C2HF3O2/c20-13(21)4-9-19-8-3-11(10-18-19)14(22)17-7-2-12-15-5-1-6-16-12;3-2(4,5)1(6)7/h1,3,5-6,8,10H,2,4,7,9H2,(H-,17,20,21,22);(H,6,7).
What are the key properties of 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 415.33 g/mol, XLogP of -1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 163691130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).