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

C13H14ClN3O — CID 2452200

IUPAC2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCl
InChIInChI=1S/C13H14ClN3O/c1-9-13(15-12(18)8-14)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyNZZOTUMBWBHBJT-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.67
Rot. Bonds3

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

2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 2452200) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID2452200
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCl
InChIInChI=1S/C13H14ClN3O/c1-9-13(15-12(18)8-14)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyNZZOTUMBWBHBJT-UHFFFAOYSA-N
XLogP2.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.67
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 2452200) is 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is NZZOTUMBWBHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-13(15-12(18)8-14)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 263.73 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 2452200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).