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

C6H4ClF5N2O — CID 14693190

IUPAC4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(Cl)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4ClF5N2O/c1-14-3(2(7)4(15)13-14)5(8,9)6(10,11)12/h1H3,(H,13,15)
InChIKeyRFTDBNSENSZSJV-UHFFFAOYSA-N
MW250.55 g/mol
LogP2.02
Rot. Bonds1

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

4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one (PubChem CID 14693190) has the molecular formula C6H4ClF5N2O and a molecular weight of 250.55 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one
PubChem CID14693190
Molecular FormulaC6H4ClF5N2O
Molecular Weight250.55 g/mol
Exact Mass249.99
IUPAC Name4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(Cl)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4ClF5N2O/c1-14-3(2(7)4(15)13-14)5(8,9)6(10,11)12/h1H3,(H,13,15)
InChIKeyRFTDBNSENSZSJV-UHFFFAOYSA-N
XLogP2.02
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
The IUPAC name of 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one (CID 14693190) is 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one is Cn1[nH]c(=O)c(Cl)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
The InChIKey is RFTDBNSENSZSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF5N2O/c1-14-3(2(7)4(15)13-14)5(8,9)6(10,11)12/h1H3,(H,13,15).
What are the key properties of 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one has a molecular weight of 250.55 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 14693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).