2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H8BrF3N4 — CID 86612656

IUPAC2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cc(Br)cn1
InChIInChI=1S/C10H8BrF3N4/c11-8-3-17-18(4-8)7-9(5-15,6-16)1-2-10(12,13)14/h3-4H,1-2,7H2
InChIKeyPZNOYAWDIPZYNT-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.02
Rot. Bonds4

About 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612656) has the molecular formula C10H8BrF3N4 and a molecular weight of 321.10 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612656
Molecular FormulaC10H8BrF3N4
Molecular Weight321.10 g/mol
Exact Mass319.99
IUPAC Name2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cc(Br)cn1
InChIInChI=1S/C10H8BrF3N4/c11-8-3-17-18(4-8)7-9(5-15,6-16)1-2-10(12,13)14/h3-4H,1-2,7H2
InChIKeyPZNOYAWDIPZYNT-UHFFFAOYSA-N
XLogP3.02
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612656) is 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1cc(Br)cn1.
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is PZNOYAWDIPZYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N4/c11-8-3-17-18(4-8)7-9(5-15,6-16)1-2-10(12,13)14/h3-4H,1-2,7H2.
What are the key properties of 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 321.10 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).