methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid

C16H18F3N4O4+ — CID 142529877

IUPACmethyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCCC(=O)OC.O=C(O)CC[n+]1ccc(-c2cc(C(F)(F)F)ncn2)cn1
InChIInChI=1S/C12H9F3N4O2.C4H8O2/c13-12(14,15)10-5-9(16-7-17-10)8-1-3-19(18-6-8)4-2-11(20)21;1-3-4(5)6-2/h1,3,5-7H,2,4H2;3H2,1-2H3/p+1
InChIKeyIHVMGWIUNQWHTC-UHFFFAOYSA-O
MW387.34 g/mol
LogP1.89
Rot. Bonds5

About methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid

methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 142529877) has the molecular formula C16H18F3N4O4+ and a molecular weight of 387.34 g/mol. Its IUPAC name is methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Namemethyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID142529877
Molecular FormulaC16H18F3N4O4+
Molecular Weight387.34 g/mol
Exact Mass387.13
IUPAC Namemethyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCCC(=O)OC.O=C(O)CC[n+]1ccc(-c2cc(C(F)(F)F)ncn2)cn1
InChIInChI=1S/C12H9F3N4O2.C4H8O2/c13-12(14,15)10-5-9(16-7-17-10)8-1-3-19(18-6-8)4-2-11(20)21;1-3-4(5)6-2/h1,3,5-7H,2,4H2;3H2,1-2H3/p+1
InChIKeyIHVMGWIUNQWHTC-UHFFFAOYSA-O
XLogP1.89
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid (CID 142529877) is methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid is CCC(=O)OC.O=C(O)CC[n+]1ccc(-c2cc(C(F)(F)F)ncn2)cn1.
What is the InChIKey of methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is IHVMGWIUNQWHTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9F3N4O2.C4H8O2/c13-12(14,15)10-5-9(16-7-17-10)8-1-3-19(18-6-8)4-2-11(20)21;1-3-4(5)6-2/h1,3,5-7H,2,4H2;3H2,1-2H3/p+1.
What are the key properties of methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 387.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 142529877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).