5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid

C18H20F5N3O4 — CID 155797844

IUPAC5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C)c1-c1cnc(OCC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C18H20F5N3O4/c1-5-26-14(9(2)13(25-26)15(27)28)10-7-24-12(6-11(10)30-16(19)20)29-8-17(3,4)18(21,22)23/h6-7,16H,5,8H2,1-4H3,(H,27,28)
InChIKeyCLWZYIQZMYVJOD-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.54
Rot. Bonds8

About 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid

5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid (PubChem CID 155797844) has the molecular formula C18H20F5N3O4 and a molecular weight of 437.37 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid
PubChem CID155797844
Molecular FormulaC18H20F5N3O4
Molecular Weight437.37 g/mol
Exact Mass437.14
IUPAC Name5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C)c1-c1cnc(OCC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C18H20F5N3O4/c1-5-26-14(9(2)13(25-26)15(27)28)10-7-24-12(6-11(10)30-16(19)20)29-8-17(3,4)18(21,22)23/h6-7,16H,5,8H2,1-4H3,(H,27,28)
InChIKeyCLWZYIQZMYVJOD-UHFFFAOYSA-N
XLogP4.54
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
CID 146285897
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285878
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285876
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146285933
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
CID 153296764
4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 175085731
4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid
CID 155797848
4-(difluoromethoxy)-5-(1-ethyl-4-methylpyrazol-5-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
CID 153296749
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296722
4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285871
5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 158826043
carbon dioxide;5-(2,5-diethyl-4-methylpyrazol-3-yl)-4-(difluoromethoxy)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyridine
CID 158092939

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid (CID 155797844) is 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(C)c1-c1cnc(OCC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
The InChIKey is CLWZYIQZMYVJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N3O4/c1-5-26-14(9(2)13(25-26)15(27)28)10-7-24-12(6-11(10)30-16(19)20)29-8-17(3,4)18(21,22)23/h6-7,16H,5,8H2,1-4H3,(H,27,28).
What are the key properties of 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid has a molecular weight of 437.37 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 155797844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).