2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid

C14H20F2N2O4 — CID 164914103

IUPAC2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
SMILESCC(C)COc1c(C(C)C)nn(CC(=O)O)c(=O)c1C(F)F
InChIInChI=1S/C14H20F2N2O4/c1-7(2)6-22-12-10(13(15)16)14(21)18(5-9(19)20)17-11(12)8(3)4/h7-8,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyPNUMBWRFWOXCRP-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.42
Rot. Bonds7

About 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid

2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid (PubChem CID 164914103) has the molecular formula C14H20F2N2O4 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
PubChem CID164914103
Molecular FormulaC14H20F2N2O4
Molecular Weight318.32 g/mol
Exact Mass318.14
IUPAC Name2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
SMILESCC(C)COc1c(C(C)C)nn(CC(=O)O)c(=O)c1C(F)F
InChIInChI=1S/C14H20F2N2O4/c1-7(2)6-22-12-10(13(15)16)14(21)18(5-9(19)20)17-11(12)8(3)4/h7-8,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyPNUMBWRFWOXCRP-UHFFFAOYSA-N
XLogP2.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914074
Ethyl 2-[6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914098
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
CID 164914104
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
CID 164914115
Ethyl 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetate
CID 164914161
Ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914232
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914238
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate
CID 164914246
2-[5-Chloro-4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914249
2-[5-Fluoro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914274
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
CID 164914275
Ethyl 2-[4-[(1-fluorocyclopropyl)methoxy]-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914294

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid (CID 164914103) is 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid is CC(C)COc1c(C(C)C)nn(CC(=O)O)c(=O)c1C(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid?
The InChIKey is PNUMBWRFWOXCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O4/c1-7(2)6-22-12-10(13(15)16)14(21)18(5-9(19)20)17-11(12)8(3)4/h7-8,13H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid?
2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid has a molecular weight of 318.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid is sourced from PubChem (CID 164914103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).