1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid

C18H21F3N4O4 — CID 142394873

IUPAC1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(N2CC(O)C2)c1C(F)(F)F
InChIInChI=1S/C18H21F3N4O4/c1-9-14(16(27)28)23-25(17(2,3)4)15(9)29-12-6-22-5-11(13(12)18(19,20)21)24-7-10(26)8-24/h5-6,10,26H,7-8H2,1-4H3,(H,27,28)
InChIKeyGNGZYKBOFRRHSO-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.03
Rot. Bonds4

About 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid

1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 142394873) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID142394873
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(N2CC(O)C2)c1C(F)(F)F
InChIInChI=1S/C18H21F3N4O4/c1-9-14(16(27)28)23-25(17(2,3)4)15(9)29-12-6-22-5-11(13(12)18(19,20)21)24-7-10(26)8-24/h5-6,10,26H,7-8H2,1-4H3,(H,27,28)
InChIKeyGNGZYKBOFRRHSO-UHFFFAOYSA-N
XLogP3.03
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (CID 142394873) is 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(N2CC(O)C2)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is GNGZYKBOFRRHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-9-14(16(27)28)23-25(17(2,3)4)15(9)29-12-6-22-5-11(13(12)18(19,20)21)24-7-10(26)8-24/h5-6,10,26H,7-8H2,1-4H3,(H,27,28).
What are the key properties of 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142394873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).