ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

C17H19F3IN3O3 — CID 142394840

IUPACethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(I)c2C(F)(F)F)c1C
InChIInChI=1S/C17H19F3IN3O3/c1-6-26-15(25)13-9(2)14(24(23-13)16(3,4)5)27-11-8-22-7-10(21)12(11)17(18,19)20/h7-8H,6H2,1-5H3
InChIKeyBUOCPPPUSWFBCJ-UHFFFAOYSA-N
MW497.26 g/mol
LogP4.93
Rot. Bonds4

About ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394840) has the molecular formula C17H19F3IN3O3 and a molecular weight of 497.26 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394840
Molecular FormulaC17H19F3IN3O3
Molecular Weight497.26 g/mol
Exact Mass497.04
IUPAC Nameethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(I)c2C(F)(F)F)c1C
InChIInChI=1S/C17H19F3IN3O3/c1-6-26-15(25)13-9(2)14(24(23-13)16(3,4)5)27-11-8-22-7-10(21)12(11)17(18,19)20/h7-8H,6H2,1-5H3
InChIKeyBUOCPPPUSWFBCJ-UHFFFAOYSA-N
XLogP4.93
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394840) is ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(I)c2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is BUOCPPPUSWFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3IN3O3/c1-6-26-15(25)13-9(2)14(24(23-13)16(3,4)5)27-11-8-22-7-10(21)12(11)17(18,19)20/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 497.26 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-[[5-iodo-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).