1-(2,3,4,5,6-pentafluorophenyl)pyrazole

C9H3F5N2 — CID 616397

IUPAC1-(2,3,4,5,6-pentafluorophenyl)pyrazole
SMILESFc1c(F)c(F)c(-n2cccn2)c(F)c1F
InChIInChI=1S/C9H3F5N2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15-16/h1-3H
InChIKeyYJOPJGZZGKKNGG-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.57
Rot. Bonds1

About 1-(2,3,4,5,6-pentafluorophenyl)pyrazole

1-(2,3,4,5,6-pentafluorophenyl)pyrazole (PubChem CID 616397) has the molecular formula C9H3F5N2 and a molecular weight of 234.13 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)pyrazole.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)pyrazole
PubChem CID616397
Molecular FormulaC9H3F5N2
Molecular Weight234.13 g/mol
Exact Mass234.02
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)pyrazole
SMILESFc1c(F)c(F)c(-n2cccn2)c(F)c1F
InChIInChI=1S/C9H3F5N2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15-16/h1-3H
InChIKeyYJOPJGZZGKKNGG-UHFFFAOYSA-N
XLogP2.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
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 1-(2,3,4,5,6-pentafluorophenyl)pyrazole?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)pyrazole (CID 616397) is 1-(2,3,4,5,6-pentafluorophenyl)pyrazole.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)pyrazole?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)pyrazole is Fc1c(F)c(F)c(-n2cccn2)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)pyrazole?
The InChIKey is YJOPJGZZGKKNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5N2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15-16/h1-3H.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)pyrazole?
1-(2,3,4,5,6-pentafluorophenyl)pyrazole has a molecular weight of 234.13 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)pyrazole is sourced from PubChem (CID 616397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).