3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile

C17H11BrFN3 — CID 67074192

IUPAC3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(Br)c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H11BrFN3/c18-16-11-22(10-13-3-1-2-12(8-13)9-20)21-17(16)14-4-6-15(19)7-5-14/h1-8,11H,10H2
InChIKeyRUZWFULKCCWKHA-UHFFFAOYSA-N
MW356.20 g/mol
LogP4.37
Rot. Bonds3

About 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile

3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 67074192) has the molecular formula C17H11BrFN3 and a molecular weight of 356.20 g/mol. Its IUPAC name is 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID67074192
Molecular FormulaC17H11BrFN3
Molecular Weight356.20 g/mol
Exact Mass355.01
IUPAC Name3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(Br)c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H11BrFN3/c18-16-11-22(10-13-3-1-2-12(8-13)9-20)21-17(16)14-4-6-15(19)7-5-14/h1-8,11H,10H2
InChIKeyRUZWFULKCCWKHA-UHFFFAOYSA-N
XLogP4.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile (CID 67074192) is 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(Br)c(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is RUZWFULKCCWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN3/c18-16-11-22(10-13-3-1-2-12(8-13)9-20)21-17(16)14-4-6-15(19)7-5-14/h1-8,11H,10H2.
What are the key properties of 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile?
3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 356.20 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67074192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).