N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C16H18F9N3O4 — CID 87113855

IUPACN-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F3N3O.C4F6O3/c1-5-6-18-9(16-10(19)12(13,14)15)7-8(17-18)11(2,3)4;5-3(6,7)1(11)13-2(12)4(8,9)10/h7H,5-6H2,1-4H3,(H,16,19);
InChIKeyNYLWMWKWTHPHNO-UHFFFAOYSA-N
MW487.32 g/mol
LogP4.27
Rot. Bonds3

About N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 87113855) has the molecular formula C16H18F9N3O4 and a molecular weight of 487.32 g/mol. Its IUPAC name is N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID87113855
Molecular FormulaC16H18F9N3O4
Molecular Weight487.32 g/mol
Exact Mass487.12
IUPAC NameN-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F3N3O.C4F6O3/c1-5-6-18-9(16-10(19)12(13,14)15)7-8(17-18)11(2,3)4;5-3(6,7)1(11)13-2(12)4(8,9)10/h7H,5-6H2,1-4H3,(H,16,19);
InChIKeyNYLWMWKWTHPHNO-UHFFFAOYSA-N
XLogP4.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 87113855) is N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is CCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is NYLWMWKWTHPHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O.C4F6O3/c1-5-6-18-9(16-10(19)12(13,14)15)7-8(17-18)11(2,3)4;5-3(6,7)1(11)13-2(12)4(8,9)10/h7H,5-6H2,1-4H3,(H,16,19);.
What are the key properties of N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 487.32 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87113855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).