N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide

C8H9ClF3N3O — CID 19296790

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide
SMILESCCn1ncc(Cl)c1CNC(=O)C(F)(F)F
InChIInChI=1S/C8H9ClF3N3O/c1-2-15-6(5(9)3-14-15)4-13-7(16)8(10,11)12/h3H,2,4H2,1H3,(H,13,16)
InChIKeyIBKNCYKZVIFGPW-UHFFFAOYSA-N
MW255.63 g/mol
LogP1.73
Rot. Bonds3

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 19296790) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID19296790
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide
SMILESCCn1ncc(Cl)c1CNC(=O)C(F)(F)F
InChIInChI=1S/C8H9ClF3N3O/c1-2-15-6(5(9)3-14-15)4-13-7(16)8(10,11)12/h3H,2,4H2,1H3,(H,13,16)
InChIKeyIBKNCYKZVIFGPW-UHFFFAOYSA-N
XLogP1.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide (CID 19296790) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide is CCn1ncc(Cl)c1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is IBKNCYKZVIFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c1-2-15-6(5(9)3-14-15)4-13-7(16)8(10,11)12/h3H,2,4H2,1H3,(H,13,16).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 255.63 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19296790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).