1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid

C17H20F3N3O5 — CID 142394833

IUPAC1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(C(O)CO)c1C(F)(F)F
InChIInChI=1S/C17H20F3N3O5/c1-8-13(15(26)27)22-23(16(2,3)4)14(8)28-11-6-21-5-9(10(25)7-24)12(11)17(18,19)20/h5-6,10,24-25H,7H2,1-4H3,(H,26,27)
InChIKeyTUPOALVWQOLCSZ-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.88
Rot. Bonds5

About 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid

1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 142394833) has the molecular formula C17H20F3N3O5 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID142394833
Molecular FormulaC17H20F3N3O5
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Name1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(C(O)CO)c1C(F)(F)F
InChIInChI=1S/C17H20F3N3O5/c1-8-13(15(26)27)22-23(16(2,3)4)14(8)28-11-6-21-5-9(10(25)7-24)12(11)17(18,19)20/h5-6,10,24-25H,7H2,1-4H3,(H,26,27)
InChIKeyTUPOALVWQOLCSZ-UHFFFAOYSA-N
XLogP2.88
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (CID 142394833) is 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(C(O)CO)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is TUPOALVWQOLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O5/c1-8-13(15(26)27)22-23(16(2,3)4)14(8)28-11-6-21-5-9(10(25)7-24)12(11)17(18,19)20/h5-6,10,24-25H,7H2,1-4H3,(H,26,27).
What are the key properties of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 403.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142394833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).