2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C8H12ClN3O — CID 785309

IUPAC2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CCl
InChIInChI=1S/C8H12ClN3O/c1-5-8(10-7(13)4-9)6(2)12(3)11-5/h4H2,1-3H3,(H,10,13)
InChIKeyFTJPNEYQAUHDTG-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.21
Rot. Bonds2

About 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 785309) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID785309
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CCl
InChIInChI=1S/C8H12ClN3O/c1-5-8(10-7(13)4-9)6(2)12(3)11-5/h4H2,1-3H3,(H,10,13)
InChIKeyFTJPNEYQAUHDTG-UHFFFAOYSA-N
XLogP1.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.21
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-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 785309) is 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is FTJPNEYQAUHDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-5-8(10-7(13)4-9)6(2)12(3)11-5/h4H2,1-3H3,(H,10,13).
What are the key properties of 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 201.66 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 785309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).