2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone

C7H9ClN2O — CID 130485689

IUPAC2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)nn1C
InChIInChI=1S/C7H9ClN2O/c1-5-3-6(7(11)4-8)9-10(5)2/h3H,4H2,1-2H3
InChIKeyPQQZTZOSNCEDFS-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.15
Rot. Bonds2

About 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone

2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone (PubChem CID 130485689) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone
PubChem CID130485689
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)nn1C
InChIInChI=1S/C7H9ClN2O/c1-5-3-6(7(11)4-8)9-10(5)2/h3H,4H2,1-2H3
InChIKeyPQQZTZOSNCEDFS-UHFFFAOYSA-N
XLogP1.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-2H-pyrazole-3-carbonyl chloride
CID 2736299
1-Ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride
CID 2737415
1-(1,3-dimethyl-1H-pyrazol-5-yl)ethan-1-one
CID 7017503
1-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)ethan-1-one
CID 19619407
3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride
CID 2735684
1,5-Dimethyl-1H-Pyrazole-3-Carbonyl Chloride
CID 2776364
2-Bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)ethan-1-one
CID 17750409
3-ethyl-1-methyl-1H-pyrazole-5-carbaldehyde
CID 57441001
1-(1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)ethanone
CID 75175984
2-chloro-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-one
CID 53416721
2-chloro-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-one
CID 103613887
1-(3-Chloro-1-methylpyrazol-5-yl)ethanone
CID 76316448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone (CID 130485689) is 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone is Cc1cc(C(=O)CCl)nn1C.
What is the InChIKey of 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone?
The InChIKey is PQQZTZOSNCEDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5-3-6(7(11)4-8)9-10(5)2/h3H,4H2,1-2H3.
What are the key properties of 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone?
2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone has a molecular weight of 172.61 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,5-dimethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 130485689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).