5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile

C10H6BrFN4 — CID 169121282

IUPAC5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(Br)cc2F)c1N
InChIInChI=1S/C10H6BrFN4/c11-7-1-2-9(8(12)3-7)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
InChIKeyCTQQKIHOIQPDBF-UHFFFAOYSA-N
MW281.09 g/mol
LogP2.23
Rot. Bonds1

About 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile

5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile (PubChem CID 169121282) has the molecular formula C10H6BrFN4 and a molecular weight of 281.09 g/mol. Its IUPAC name is 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile
PubChem CID169121282
Molecular FormulaC10H6BrFN4
Molecular Weight281.09 g/mol
Exact Mass279.98
IUPAC Name5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(Br)cc2F)c1N
InChIInChI=1S/C10H6BrFN4/c11-7-1-2-9(8(12)3-7)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
InChIKeyCTQQKIHOIQPDBF-UHFFFAOYSA-N
XLogP2.23
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile (CID 169121282) is 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(Br)cc2F)c1N.
What is the InChIKey of 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile?
The InChIKey is CTQQKIHOIQPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN4/c11-7-1-2-9(8(12)3-7)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2.
What are the key properties of 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile?
5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile has a molecular weight of 281.09 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromo-2-fluorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 169121282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).