3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid

C10H13F3N2O5Si — CID 174022523

IUPAC3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid
SMILESC[Si@@H](COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N2O5Si/c1-21(5-19-3-2-7(16)17)20-6-4-14-15-9(18)8(6)10(11,12)13/h4,21H,2-3,5H2,1H3,(H,15,18)(H,16,17)/t21-/m0/s1
InChIKeyWSVPVVQOXVDQBC-NRFANRHFSA-N
MW326.30 g/mol
LogP0.55
Rot. Bonds7

About 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid

3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid (PubChem CID 174022523) has the molecular formula C10H13F3N2O5Si and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid
PubChem CID174022523
Molecular FormulaC10H13F3N2O5Si
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid
SMILESC[Si@@H](COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N2O5Si/c1-21(5-19-3-2-7(16)17)20-6-4-14-15-9(18)8(6)10(11,12)13/h4,21H,2-3,5H2,1H3,(H,15,18)(H,16,17)/t21-/m0/s1
InChIKeyWSVPVVQOXVDQBC-NRFANRHFSA-N
XLogP0.55
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
CID 146218813
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
CID 146218924
3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid
CID 167173405
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
CID 146219517
3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
CID 146219185
4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460
3-[[1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoic acid
CID 146218804
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218885
3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 22420286
2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
CID 146218550
4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218947

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid?
The IUPAC name of 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid (CID 174022523) is 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid?
The canonical SMILES for 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid is C[Si@@H](COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid?
The InChIKey is WSVPVVQOXVDQBC-NRFANRHFSA-N. The full InChI is InChI=1S/C10H13F3N2O5Si/c1-21(5-19-3-2-7(16)17)20-6-4-14-15-9(18)8(6)10(11,12)13/h4,21H,2-3,5H2,1H3,(H,15,18)(H,16,17)/t21-/m0/s1.
What are the key properties of 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid?
3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid has a molecular weight of 326.30 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid is sourced from PubChem (CID 174022523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).