4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one

C7H9ClN2O2 — CID 18433919

IUPAC4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)CCl
InChIInChI=1S/C7H9ClN2O2/c1-4-6(5(11)3-8)7(12)10(2)9-4/h9H,3H2,1-2H3
InChIKeyLWDRDBRIYOBLGL-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.44
Rot. Bonds2

About 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 18433919) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID18433919
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)CCl
InChIInChI=1S/C7H9ClN2O2/c1-4-6(5(11)3-8)7(12)10(2)9-4/h9H,3H2,1-2H3
InChIKeyLWDRDBRIYOBLGL-UHFFFAOYSA-N
XLogP0.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.44
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 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 18433919) is 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)CCl.
What is the InChIKey of 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is LWDRDBRIYOBLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-4-6(5(11)3-8)7(12)10(2)9-4/h9H,3H2,1-2H3.
What are the key properties of 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 188.61 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 18433919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).