4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C17H9BrF3N3 — CID 71727325

IUPAC4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H9BrF3N3/c18-13-5-3-12(4-6-13)15-9-16(17(19,20)21)23-24(15)14-7-1-11(10-22)2-8-14/h1-9H
InChIKeyRRGORDHJLLMSHA-UHFFFAOYSA-N
MW392.18 g/mol
LogP5.19
Rot. Bonds2

About 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 71727325) has the molecular formula C17H9BrF3N3 and a molecular weight of 392.18 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID71727325
Molecular FormulaC17H9BrF3N3
Molecular Weight392.18 g/mol
Exact Mass390.99
IUPAC Name4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H9BrF3N3/c18-13-5-3-12(4-6-13)15-9-16(17(19,20)21)23-24(15)14-7-1-11(10-22)2-8-14/h1-9H
InChIKeyRRGORDHJLLMSHA-UHFFFAOYSA-N
XLogP5.19
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 71727325) is 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is RRGORDHJLLMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3N3/c18-13-5-3-12(4-6-13)15-9-16(17(19,20)21)23-24(15)14-7-1-11(10-22)2-8-14/h1-9H.
What are the key properties of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 392.18 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 71727325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).