3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C15H19F3N3O5+ — CID 163824841

IUPAC3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC[n+]1ccc(C(=O)NC2CCCC2)cn1
InChIInChI=1S/C13H17N3O3.C2HF3O2/c17-12(18)6-8-16-7-5-10(9-14-16)13(19)15-11-3-1-2-4-11;3-2(4,5)1(6)7/h5,7,9,11H,1-4,6,8H2,(H-,15,17,18,19);(H,6,7)/p+1
InChIKeyATYDTAQDHXKAIF-UHFFFAOYSA-O
MW378.33 g/mol
LogP1.15
Rot. Bonds5

About 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 163824841) has the molecular formula C15H19F3N3O5+ and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID163824841
Molecular FormulaC15H19F3N3O5+
Molecular Weight378.33 g/mol
Exact Mass378.13
IUPAC Name3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC[n+]1ccc(C(=O)NC2CCCC2)cn1
InChIInChI=1S/C13H17N3O3.C2HF3O2/c17-12(18)6-8-16-7-5-10(9-14-16)13(19)15-11-3-1-2-4-11;3-2(4,5)1(6)7/h5,7,9,11H,1-4,6,8H2,(H-,15,17,18,19);(H,6,7)/p+1
InChIKeyATYDTAQDHXKAIF-UHFFFAOYSA-O
XLogP1.15
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146615990
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
N-cyclohexylpyridazine-4-carboxamide
CID 112701044
5-(cyclooctylcarbamoyl)pyridine-2-carboxylic acid
CID 43414727
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
3-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622223
N-cyclopentylpyridine-3-carboxamide
CID 805532
2-N,5-N-dicyclohexylpyridine-2,5-dicarboxamide
CID 5195107
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
6-tert-butyl-N-cyclohexylpyridine-3-carboxamide
CID 20709646
N-cyclopentylpyridine-4-carboxamide
CID 4212000

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 163824841) is 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC[n+]1ccc(C(=O)NC2CCCC2)cn1.
What is the InChIKey of 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ATYDTAQDHXKAIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O3.C2HF3O2/c17-12(18)6-8-16-7-5-10(9-14-16)13(19)15-11-3-1-2-4-11;3-2(4,5)1(6)7/h5,7,9,11H,1-4,6,8H2,(H-,15,17,18,19);(H,6,7)/p+1.
What are the key properties of 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 378.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163824841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).