5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one

C10H5F5N2O — CID 6999224

IUPAC5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2c(F)c(F)c(F)c(F)c2F)[nH]1
InChIInChI=1S/C10H5F5N2O/c1-3-2-4(18)17(16-3)10-8(14)6(12)5(11)7(13)9(10)15/h2,16H,1H3
InChIKeySTTRATYFAFCZRQ-UHFFFAOYSA-N
MW264.15 g/mol
LogP2.17
Rot. Bonds1

About 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one

5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one (PubChem CID 6999224) has the molecular formula C10H5F5N2O and a molecular weight of 264.15 g/mol. Its IUPAC name is 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
PubChem CID6999224
Molecular FormulaC10H5F5N2O
Molecular Weight264.15 g/mol
Exact Mass264.03
IUPAC Name5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2c(F)c(F)c(F)c(F)c2F)[nH]1
InChIInChI=1S/C10H5F5N2O/c1-3-2-4(18)17(16-3)10-8(14)6(12)5(11)7(13)9(10)15/h2,16H,1H3
InChIKeySTTRATYFAFCZRQ-UHFFFAOYSA-N
XLogP2.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one (CID 6999224) is 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one is Cc1cc(=O)n(-c2c(F)c(F)c(F)c(F)c2F)[nH]1.
What is the InChIKey of 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The InChIKey is STTRATYFAFCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N2O/c1-3-2-4(18)17(16-3)10-8(14)6(12)5(11)7(13)9(10)15/h2,16H,1H3.
What are the key properties of 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one has a molecular weight of 264.15 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 5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 6999224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).