1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone

C7H9ClN2O — CID 23625928

IUPAC1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(CCl)n[nH]c1C
InChIInChI=1S/C7H9ClN2O/c1-4-7(5(2)11)6(3-8)10-9-4/h3H2,1-2H3,(H,9,10)
InChIKeyRJDIQIWNEZMFNL-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.66
Rot. Bonds2

About 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone

1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone (PubChem CID 23625928) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
PubChem CID23625928
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(CCl)n[nH]c1C
InChIInChI=1S/C7H9ClN2O/c1-4-7(5(2)11)6(3-8)10-9-4/h3H2,1-2H3,(H,9,10)
InChIKeyRJDIQIWNEZMFNL-UHFFFAOYSA-N
XLogP1.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3552888
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 239664
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 684132
1-(5-amino-3-methyl-1H-pyrazol-4-yl)ethanone
CID 12058299
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 21202933
1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 69405212
5-(chloromethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87289583
5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87617609
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
CID 87813993
1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropan-1-one
CID 10749581
1-(3-Isopropyl-5-methyl-1H-pyrazol-4-yl)ethanone
CID 10749582
1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
CID 63753686

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone (CID 23625928) is 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(CCl)n[nH]c1C.
What is the InChIKey of 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The InChIKey is RJDIQIWNEZMFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-4-7(5(2)11)6(3-8)10-9-4/h3H2,1-2H3,(H,9,10).
What are the key properties of 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 172.61 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 23625928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).