1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole

C17H12F3N5 — CID 10472597

IUPAC1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C17H12F3N5/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)23-25(15)14-8-6-13(7-9-14)22-24-21/h2-10H,1H3
InChIKeyUBOLXNPTLLXANI-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.81
Rot. Bonds3

About 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole

1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10472597) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10472597
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C17H12F3N5/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)23-25(15)14-8-6-13(7-9-14)22-24-21/h2-10H,1H3
InChIKeyUBOLXNPTLLXANI-UHFFFAOYSA-N
XLogP5.81
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole (CID 10472597) is 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1.
What is the InChIKey of 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UBOLXNPTLLXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)23-25(15)14-8-6-13(7-9-14)22-24-21/h2-10H,1H3.
What are the key properties of 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 343.31 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10472597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).