2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile

C11H6BrF3N4 — CID 61177190

IUPAC2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-n1cc(Br)c(N)n1
InChIInChI=1S/C11H6BrF3N4/c12-8-5-19(18-10(8)17)9-2-1-7(11(13,14)15)3-6(9)4-16/h1-3,5H,(H2,17,18)
InChIKeyRTZYHVQAYFZWID-UHFFFAOYSA-N
MW331.10 g/mol
LogP3.11
Rot. Bonds1

About 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile

2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 61177190) has the molecular formula C11H6BrF3N4 and a molecular weight of 331.10 g/mol. Its IUPAC name is 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID61177190
Molecular FormulaC11H6BrF3N4
Molecular Weight331.10 g/mol
Exact Mass329.97
IUPAC Name2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-n1cc(Br)c(N)n1
InChIInChI=1S/C11H6BrF3N4/c12-8-5-19(18-10(8)17)9-2-1-7(11(13,14)15)3-6(9)4-16/h1-3,5H,(H2,17,18)
InChIKeyRTZYHVQAYFZWID-UHFFFAOYSA-N
XLogP3.11
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile (CID 61177190) is 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-n1cc(Br)c(N)n1.
What is the InChIKey of 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is RTZYHVQAYFZWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N4/c12-8-5-19(18-10(8)17)9-2-1-7(11(13,14)15)3-6(9)4-16/h1-3,5H,(H2,17,18).
What are the key properties of 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 331.10 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromopyrazol-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).