2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide

C9H14ClN3O — CID 79584700

IUPAC2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide
SMILESCCNC(=O)C(Cl)c1cnn(C)c1C
InChIInChI=1S/C9H14ClN3O/c1-4-11-9(14)8(10)7-5-12-13(3)6(7)2/h5,8H,4H2,1-3H3,(H,11,14)
InChIKeyRGOZJNWLLMIHAM-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.14
Rot. Bonds3

About 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide

2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide (PubChem CID 79584700) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide
PubChem CID79584700
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide
SMILESCCNC(=O)C(Cl)c1cnn(C)c1C
InChIInChI=1S/C9H14ClN3O/c1-4-11-9(14)8(10)7-5-12-13(3)6(7)2/h5,8H,4H2,1-3H3,(H,11,14)
InChIKeyRGOZJNWLLMIHAM-UHFFFAOYSA-N
XLogP1.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclopropyl-2-(1,5-dimethylpyrazol-4-yl)acetamide
CID 79584889
2-chloro-N-ethyl-2-(3-ethyl-1-methylpyrazol-4-yl)acetamide
CID 112671060
2-chloro-N-ethyl-2-(2-methylphenyl)acetamide
CID 62225126
2-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 62855381
ethyl 3-(1,5-dimethylpyrazol-4-yl)-3-(ethylamino)propanoate
CID 79595467
ethyl (3R)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79584174
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 1247509
2-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-methylpentanamide
CID 43696292
(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79583983
2-chloro-N-ethyl-2-(1-methylimidazol-4-yl)acetamide
CID 130598772
3-(dimethylamino)-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79595015
1-(1,5-dimethylpyrazol-4-yl)butan-1-ol
CID 79584948

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide?
The IUPAC name of 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide (CID 79584700) is 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide.
What is the SMILES notation for 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide?
The canonical SMILES for 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide is CCNC(=O)C(Cl)c1cnn(C)c1C.
What is the InChIKey of 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide?
The InChIKey is RGOZJNWLLMIHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-4-11-9(14)8(10)7-5-12-13(3)6(7)2/h5,8H,4H2,1-3H3,(H,11,14).
What are the key properties of 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide?
2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide has a molecular weight of 215.68 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(1,5-dimethylpyrazol-4-yl)-N-ethylacetamide is sourced from PubChem (CID 79584700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).