N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide

C11H16F3N3O — CID 87609129

IUPACN-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide
SMILESCc1c(N(C)C(=O)C(F)(F)F)n[nH]c1C(C)(C)C
InChIInChI=1S/C11H16F3N3O/c1-6-7(10(2,3)4)15-16-8(6)17(5)9(18)11(12,13)14/h1-5H3,(H,15,16)
InChIKeyPEMNOMXJBZAMCX-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.54
Rot. Bonds1

About N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide

N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 87609129) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID87609129
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC NameN-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide
SMILESCc1c(N(C)C(=O)C(F)(F)F)n[nH]c1C(C)(C)C
InChIInChI=1S/C11H16F3N3O/c1-6-7(10(2,3)4)15-16-8(6)17(5)9(18)11(12,13)14/h1-5H3,(H,15,16)
InChIKeyPEMNOMXJBZAMCX-UHFFFAOYSA-N
XLogP2.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide (CID 87609129) is N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide is Cc1c(N(C)C(=O)C(F)(F)F)n[nH]c1C(C)(C)C.
What is the InChIKey of N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is PEMNOMXJBZAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-6-7(10(2,3)4)15-16-8(6)17(5)9(18)11(12,13)14/h1-5H3,(H,15,16).
What are the key properties of N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide?
N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 263.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 87609129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).