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

C12H18F3N3O — CID 87087517

IUPACN-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-5-6-18-9(16-10(19)12(13,14)15)7-8(17-18)11(2,3)4/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyYKAPPRCEQJECTP-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.09
Rot. Bonds3

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

N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 87087517) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide
PubChem CID87087517
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-5-6-18-9(16-10(19)12(13,14)15)7-8(17-18)11(2,3)4/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyYKAPPRCEQJECTP-UHFFFAOYSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide (CID 87087517) is N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide is CCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is YKAPPRCEQJECTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-5-6-18-9(16-10(19)12(13,14)15)7-8(17-18)11(2,3)4/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?
N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 277.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-propylpyrazol-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87087517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).