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

C11H8ClFN2O2 — CID 139593722

IUPAC4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one
SMILESCn1cc(C(=O)c2ccc(F)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C11H8ClFN2O2/c1-15-5-8(11(17)14-15)10(16)7-3-2-6(13)4-9(7)12/h2-5H,1H3,(H,14,17)
InChIKeySBEGOBUQYRFLNV-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.74
Rot. Bonds2

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

4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one (PubChem CID 139593722) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one
PubChem CID139593722
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one
SMILESCn1cc(C(=O)c2ccc(F)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C11H8ClFN2O2/c1-15-5-8(11(17)14-15)10(16)7-3-2-6(13)4-9(7)12/h2-5H,1H3,(H,14,17)
InChIKeySBEGOBUQYRFLNV-UHFFFAOYSA-N
XLogP1.74
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one (CID 139593722) is 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one is Cn1cc(C(=O)c2ccc(F)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one?
The InChIKey is SBEGOBUQYRFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-15-5-8(11(17)14-15)10(16)7-3-2-6(13)4-9(7)12/h2-5H,1H3,(H,14,17).
What are the key properties of 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one?
4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one has a molecular weight of 254.65 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorobenzoyl)-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 139593722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).