2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H14BrF3N4 — CID 86612647

IUPAC2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF3N4/c1-9(2)11-10(14)5-21(20-11)8-12(6-18,7-19)3-4-13(15,16)17/h5,9H,3-4,8H2,1-2H3
InChIKeyWPIGVBGDXNKYIV-UHFFFAOYSA-N
MW363.18 g/mol
LogP4.15
Rot. Bonds5

About 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612647) has the molecular formula C13H14BrF3N4 and a molecular weight of 363.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612647
Molecular FormulaC13H14BrF3N4
Molecular Weight363.18 g/mol
Exact Mass362.04
IUPAC Name2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Br
InChIInChI=1S/C13H14BrF3N4/c1-9(2)11-10(14)5-21(20-11)8-12(6-18,7-19)3-4-13(15,16)17/h5,9H,3-4,8H2,1-2H3
InChIKeyWPIGVBGDXNKYIV-UHFFFAOYSA-N
XLogP4.15
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-3-propan-2-ylpyrazol-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-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612647) is 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)c1nn(CC(C#N)(C#N)CCC(F)(F)F)cc1Br.
What is the InChIKey of 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WPIGVBGDXNKYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N4/c1-9(2)11-10(14)5-21(20-11)8-12(6-18,7-19)3-4-13(15,16)17/h5,9H,3-4,8H2,1-2H3.
What are the key properties of 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 363.18 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).