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

C5H5ClF2N2O — CID 10081057

IUPAC5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)Cl)cc1=O
InChIInChI=1S/C5H5ClF2N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3
InChIKeyKHNDSNPWBBYDKA-UHFFFAOYSA-N
MW182.56 g/mol
LogP1.00
Rot. Bonds1

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

5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 10081057) has the molecular formula C5H5ClF2N2O and a molecular weight of 182.56 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one
PubChem CID10081057
Molecular FormulaC5H5ClF2N2O
Molecular Weight182.56 g/mol
Exact Mass182.01
IUPAC Name5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)Cl)cc1=O
InChIInChI=1S/C5H5ClF2N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3
InChIKeyKHNDSNPWBBYDKA-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 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one (CID 10081057) is 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)Cl)cc1=O.
What is the InChIKey of 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is KHNDSNPWBBYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3.
What are the key properties of 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one?
5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-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 5-[chloro(difluoro)methyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 10081057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).