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

C11H2F8N2O — CID 139675028

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2c(F)c(F)c(F)c(F)c2F)nc1C(F)(F)F
InChIInChI=1S/C11H2F8N2O/c12-4-5(13)7(15)9(8(16)6(4)14)21-1-3(2-22)10(20-21)11(17,18)19/h1-2H
InChIKeyRPLGICIHTUUWRH-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.40
Rot. Bonds2

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

1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 139675028) has the molecular formula C11H2F8N2O and a molecular weight of 330.13 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID139675028
Molecular FormulaC11H2F8N2O
Molecular Weight330.13 g/mol
Exact Mass330.00
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2c(F)c(F)c(F)c(F)c2F)nc1C(F)(F)F
InChIInChI=1S/C11H2F8N2O/c12-4-5(13)7(15)9(8(16)6(4)14)21-1-3(2-22)10(20-21)11(17,18)19/h1-2H
InChIKeyRPLGICIHTUUWRH-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 139675028) is 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2c(F)c(F)c(F)c(F)c2F)nc1C(F)(F)F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is RPLGICIHTUUWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F8N2O/c12-4-5(13)7(15)9(8(16)6(4)14)21-1-3(2-22)10(20-21)11(17,18)19/h1-2H.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 330.13 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 139675028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).