2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide

C7H9Cl2N3O — CID 131071456

IUPAC2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide
SMILESCn1cc(Cl)c(CNC(=O)CCl)n1
InChIInChI=1S/C7H9Cl2N3O/c1-12-4-5(9)6(11-12)3-10-7(13)2-8/h4H,2-3H2,1H3,(H,10,13)
InChIKeyHDULSKBEBWGDDO-UHFFFAOYSA-N
MW222.07 g/mol
LogP0.93
Rot. Bonds3

About 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide

2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide (PubChem CID 131071456) has the molecular formula C7H9Cl2N3O and a molecular weight of 222.07 g/mol. Its IUPAC name is 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide
PubChem CID131071456
Molecular FormulaC7H9Cl2N3O
Molecular Weight222.07 g/mol
Exact Mass221.01
IUPAC Name2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide
SMILESCn1cc(Cl)c(CNC(=O)CCl)n1
InChIInChI=1S/C7H9Cl2N3O/c1-12-4-5(9)6(11-12)3-10-7(13)2-8/h4H,2-3H2,1H3,(H,10,13)
InChIKeyHDULSKBEBWGDDO-UHFFFAOYSA-N
XLogP0.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 50.93
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

4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122016339
N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-4-cyclobutyloxypiperidine-1-carboxamide
CID 128781624
(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 146676036
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]propanamide
CID 19331361
4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016344
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19331359
2-chloro-N-[(5-methyl-1,3-oxazol-4-yl)methyl]acetamide
CID 130794359
2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 166407820
ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate
CID 170884718
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19331347

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide (CID 131071456) is 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide is Cn1cc(Cl)c(CNC(=O)CCl)n1.
What is the InChIKey of 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide?
The InChIKey is HDULSKBEBWGDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3O/c1-12-4-5(9)6(11-12)3-10-7(13)2-8/h4H,2-3H2,1H3,(H,10,13).
What are the key properties of 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide?
2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide has a molecular weight of 222.07 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 131071456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).