4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one

C12H12ClFN2O — CID 23723078

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2O/c1-7-8(12(17)16(2)15-7)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6H2,1-2H3
InChIKeyGEHNJRMIJQBRBR-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.49
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one (PubChem CID 23723078) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one
PubChem CID23723078
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2O/c1-7-8(12(17)16(2)15-7)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6H2,1-2H3
InChIKeyGEHNJRMIJQBRBR-UHFFFAOYSA-N
XLogP2.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one (CID 23723078) is 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one is CC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one?
The InChIKey is GEHNJRMIJQBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-7-8(12(17)16(2)15-7)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one has a molecular weight of 254.69 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 23723078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).