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

C13H7F7N4 — CID 13281581

IUPAC5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCCNc1c(C#N)cnn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H7F7N4/c1-2-22-12-5(3-21)4-23-24(12)11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h4,22H,2H2,1H3
InChIKeyDHUPEROHCYFCQB-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.75
Rot. Bonds3

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

5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 13281581) has the molecular formula C13H7F7N4 and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID13281581
Molecular FormulaC13H7F7N4
Molecular Weight352.21 g/mol
Exact Mass352.06
IUPAC Name5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCCNc1c(C#N)cnn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H7F7N4/c1-2-22-12-5(3-21)4-23-24(12)11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h4,22H,2H2,1H3
InChIKeyDHUPEROHCYFCQB-UHFFFAOYSA-N
XLogP3.75
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 13281581) is 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is CCNc1c(C#N)cnn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is DHUPEROHCYFCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7N4/c1-2-22-12-5(3-21)4-23-24(12)11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h4,22H,2H2,1H3.
What are the key properties of 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 352.21 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 13281581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).