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

C9H4F5N3O — CID 26974706

IUPAC5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one
SMILESNC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1
InChIInChI=1S/C9H4F5N3O/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(18)1-2(15)16-17/h1H2,(H2,15,16)
InChIKeyYUCWONZJQXFFCG-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.39
Rot. Bonds1

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

5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one (PubChem CID 26974706) has the molecular formula C9H4F5N3O and a molecular weight of 265.14 g/mol. Its IUPAC name is 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one
PubChem CID26974706
Molecular FormulaC9H4F5N3O
Molecular Weight265.14 g/mol
Exact Mass265.03
IUPAC Name5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one
SMILESNC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1
InChIInChI=1S/C9H4F5N3O/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(18)1-2(15)16-17/h1H2,(H2,15,16)
InChIKeyYUCWONZJQXFFCG-UHFFFAOYSA-N
XLogP1.39
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one (CID 26974706) is 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one is NC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1.
What is the InChIKey of 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one?
The InChIKey is YUCWONZJQXFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(18)1-2(15)16-17/h1H2,(H2,15,16).
What are the key properties of 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one?
5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one has a molecular weight of 265.14 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 26974706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).