5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile

C12H2F7N5 — CID 22618525

IUPAC5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile
SMILESN#Cc1nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(N)c1C#N
InChIInChI=1S/C12H2F7N5/c13-6-5(12(17,18)19)7(14)9(16)10(8(6)15)24-11(22)3(1-20)4(2-21)23-24/h22H2
InChIKeyLYFYVAGMNHLSJY-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.77
Rot. Bonds1

About 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile

5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile (PubChem CID 22618525) has the molecular formula C12H2F7N5 and a molecular weight of 349.17 g/mol. Its IUPAC name is 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile
PubChem CID22618525
Molecular FormulaC12H2F7N5
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC Name5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile
SMILESN#Cc1nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(N)c1C#N
InChIInChI=1S/C12H2F7N5/c13-6-5(12(17,18)19)7(14)9(16)10(8(6)15)24-11(22)3(1-20)4(2-21)23-24/h22H2
InChIKeyLYFYVAGMNHLSJY-UHFFFAOYSA-N
XLogP2.77
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile?
The IUPAC name of 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile (CID 22618525) is 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile is N#Cc1nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile?
The InChIKey is LYFYVAGMNHLSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F7N5/c13-6-5(12(17,18)19)7(14)9(16)10(8(6)15)24-11(22)3(1-20)4(2-21)23-24/h22H2.
What are the key properties of 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile?
5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile has a molecular weight of 349.17 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 22618525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).