1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C18H13F3N4 — CID 163213022

IUPAC1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C18H13F3N4/c1-11-2-4-12(5-3-11)16-15(10-22)17(18(19,20)21)24-25(16)14-8-6-13(23)7-9-14/h2-9H,23H2,1H3
InChIKeyQGFRHGWFBFTLKH-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.32
Rot. Bonds2

About 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 163213022) has the molecular formula C18H13F3N4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID163213022
Molecular FormulaC18H13F3N4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C18H13F3N4/c1-11-2-4-12(5-3-11)16-15(10-22)17(18(19,20)21)24-25(16)14-8-6-13(23)7-9-14/h2-9H,23H2,1H3
InChIKeyQGFRHGWFBFTLKH-UHFFFAOYSA-N
XLogP4.32
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 163213022) is 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cc1ccc(-c2c(C#N)c(C(F)(F)F)nn2-c2ccc(N)cc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is QGFRHGWFBFTLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4/c1-11-2-4-12(5-3-11)16-15(10-22)17(18(19,20)21)24-25(16)14-8-6-13(23)7-9-14/h2-9H,23H2,1H3.
What are the key properties of 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 342.32 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 163213022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).