2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide

C8H9ClF3N3O — CID 166407820

IUPAC2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
SMILESCn1nc(C(F)(F)F)cc1CNC(=O)CCl
InChIInChI=1S/C8H9ClF3N3O/c1-15-5(4-13-7(16)3-9)2-6(14-15)8(10,11)12/h2H,3-4H2,1H3,(H,13,16)
InChIKeyBMERDFSGJQKKHF-UHFFFAOYSA-N
MW255.63 g/mol
LogP1.29
Rot. Bonds3

About 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide

2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide (PubChem CID 166407820) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
PubChem CID166407820
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
SMILESCn1nc(C(F)(F)F)cc1CNC(=O)CCl
InChIInChI=1S/C8H9ClF3N3O/c1-15-5(4-13-7(16)3-9)2-6(14-15)8(10,11)12/h2H,3-4H2,1H3,(H,13,16)
InChIKeyBMERDFSGJQKKHF-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide (CID 166407820) is 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide is Cn1nc(C(F)(F)F)cc1CNC(=O)CCl.
What is the InChIKey of 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
The InChIKey is BMERDFSGJQKKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c1-15-5(4-13-7(16)3-9)2-6(14-15)8(10,11)12/h2H,3-4H2,1H3,(H,13,16).
What are the key properties of 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide?
2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide has a molecular weight of 255.63 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide is sourced from PubChem (CID 166407820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).