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

C17H21F3N4O3 — CID 142394826

IUPAC1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCCNc1cncc(Oc2c(C)c(C(=O)O)nn2C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C17H21F3N4O3/c1-6-22-10-7-21-8-11(12(10)17(18,19)20)27-14-9(2)13(15(25)26)23-24(14)16(3,4)5/h7-8,22H,6H2,1-5H3,(H,25,26)
InChIKeyNJNMBUKQNPUWPP-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.28
Rot. Bonds5

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

1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 142394826) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID142394826
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCCNc1cncc(Oc2c(C)c(C(=O)O)nn2C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C17H21F3N4O3/c1-6-22-10-7-21-8-11(12(10)17(18,19)20)27-14-9(2)13(15(25)26)23-24(14)16(3,4)5/h7-8,22H,6H2,1-5H3,(H,25,26)
InChIKeyNJNMBUKQNPUWPP-UHFFFAOYSA-N
XLogP4.28
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (CID 142394826) is 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is CCNc1cncc(Oc2c(C)c(C(=O)O)nn2C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is NJNMBUKQNPUWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-6-22-10-7-21-8-11(12(10)17(18,19)20)27-14-9(2)13(15(25)26)23-24(14)16(3,4)5/h7-8,22H,6H2,1-5H3,(H,25,26).
What are the key properties of 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-(ethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142394826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).