3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one

C10H8ClFN2O — CID 22481079

IUPAC3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1-c1ccc(Cl)cc1F
InChIInChI=1S/C10H8ClFN2O/c1-14-9(5-10(15)13-14)7-3-2-6(11)4-8(7)12/h2-5H,1H3,(H,13,15)
InChIKeyVFKLDGMMDOFCCG-UHFFFAOYSA-N
MW226.64 g/mol
LogP2.17
Rot. Bonds1

About 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one

3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one (PubChem CID 22481079) has the molecular formula C10H8ClFN2O and a molecular weight of 226.64 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one
PubChem CID22481079
Molecular FormulaC10H8ClFN2O
Molecular Weight226.64 g/mol
Exact Mass226.03
IUPAC Name3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1-c1ccc(Cl)cc1F
InChIInChI=1S/C10H8ClFN2O/c1-14-9(5-10(15)13-14)7-3-2-6(11)4-8(7)12/h2-5H,1H3,(H,13,15)
InChIKeyVFKLDGMMDOFCCG-UHFFFAOYSA-N
XLogP2.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one (CID 22481079) is 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1-c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one?
The InChIKey is VFKLDGMMDOFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O/c1-14-9(5-10(15)13-14)7-3-2-6(11)4-8(7)12/h2-5H,1H3,(H,13,15).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one?
3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one has a molecular weight of 226.64 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 22481079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).