3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one

C5H5ClF2N2O — CID 10261767

IUPAC3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(F)(F)Cl
InChIInChI=1S/C5H5ClF2N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)
InChIKeyTXTYVLJCXXQCIM-UHFFFAOYSA-N
MW182.56 g/mol
LogP1.00
Rot. Bonds1

About 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one

3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one (PubChem CID 10261767) has the molecular formula C5H5ClF2N2O and a molecular weight of 182.56 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one
PubChem CID10261767
Molecular FormulaC5H5ClF2N2O
Molecular Weight182.56 g/mol
Exact Mass182.01
IUPAC Name3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(F)(F)Cl
InChIInChI=1S/C5H5ClF2N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)
InChIKeyTXTYVLJCXXQCIM-UHFFFAOYSA-N
XLogP1.00
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.56
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one (CID 10261767) is 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1C(F)(F)Cl.
What is the InChIKey of 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one?
The InChIKey is TXTYVLJCXXQCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11).
What are the key properties of 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one?
3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one has a molecular weight of 182.56 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 10261767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).