N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide

C9H12F3N3O — CID 19290450

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
SMILESCCn1ncc(CNC(=O)C(F)(F)F)c1C
InChIInChI=1S/C9H12F3N3O/c1-3-15-6(2)7(5-14-15)4-13-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16)
InChIKeyPEDOKXGWCVMRLI-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.39
Rot. Bonds3

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 19290450) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID19290450
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
SMILESCCn1ncc(CNC(=O)C(F)(F)F)c1C
InChIInChI=1S/C9H12F3N3O/c1-3-15-6(2)7(5-14-15)4-13-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16)
InChIKeyPEDOKXGWCVMRLI-UHFFFAOYSA-N
XLogP1.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide (CID 19290450) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide is CCn1ncc(CNC(=O)C(F)(F)F)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is PEDOKXGWCVMRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-3-15-6(2)7(5-14-15)4-13-8(16)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 235.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19290450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).