1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C17H8F4N6 — CID 163286945

IUPAC1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(-c2ccc(N=[N+]=[N-])cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H8F4N6/c18-11-3-1-10(2-4-11)15-14(9-22)16(17(19,20)21)25-27(15)13-7-5-12(6-8-13)24-26-23/h1-8H
InChIKeyFXJZXQDTXLZLLH-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.51
Rot. Bonds3

About 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 163286945) has the molecular formula C17H8F4N6 and a molecular weight of 372.29 g/mol. Its IUPAC name is 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID163286945
Molecular FormulaC17H8F4N6
Molecular Weight372.29 g/mol
Exact Mass372.07
IUPAC Name1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(-c2ccc(N=[N+]=[N-])cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H8F4N6/c18-11-3-1-10(2-4-11)15-14(9-22)16(17(19,20)21)25-27(15)13-7-5-12(6-8-13)24-26-23/h1-8H
InChIKeyFXJZXQDTXLZLLH-UHFFFAOYSA-N
XLogP5.51
TPSA90.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 163286945) is 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)(F)F)nn(-c2ccc(N=[N+]=[N-])cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is FXJZXQDTXLZLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N6/c18-11-3-1-10(2-4-11)15-14(9-22)16(17(19,20)21)25-27(15)13-7-5-12(6-8-13)24-26-23/h1-8H.
What are the key properties of 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 372.29 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 163286945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).