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

C13H20F3N3O — CID 87113860

IUPACN-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-5-6-7-19-10(17-11(20)13(14,15)16)8-9(18-19)12(2,3)4/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeyXTQRFILUBHGNDX-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.48
Rot. Bonds4

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

N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 87113860) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide
PubChem CID87113860
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-5-6-7-19-10(17-11(20)13(14,15)16)8-9(18-19)12(2,3)4/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeyXTQRFILUBHGNDX-UHFFFAOYSA-N
XLogP3.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide (CID 87113860) is N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide is CCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is XTQRFILUBHGNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-5-6-7-19-10(17-11(20)13(14,15)16)8-9(18-19)12(2,3)4/h8H,5-7H2,1-4H3,(H,17,20).
What are the key properties of N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 291.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-3-tert-butylpyrazol-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87113860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).