2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

C14H16BrF3N4 — CID 87604481

IUPAC2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC(C)(C)c1nn(CC(CC(F)(F)F)C(C#N)C#N)cc1Br
InChIInChI=1S/C14H16BrF3N4/c1-13(2,3)12-11(15)8-22(21-12)7-9(4-14(16,17)18)10(5-19)6-20/h8-10H,4,7H2,1-3H3
InChIKeyNMPLOKWCZZIBGC-UHFFFAOYSA-N
MW377.21 g/mol
LogP4.18
Rot. Bonds4

About 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (PubChem CID 87604481) has the molecular formula C14H16BrF3N4 and a molecular weight of 377.21 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
PubChem CID87604481
Molecular FormulaC14H16BrF3N4
Molecular Weight377.21 g/mol
Exact Mass376.05
IUPAC Name2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC(C)(C)c1nn(CC(CC(F)(F)F)C(C#N)C#N)cc1Br
InChIInChI=1S/C14H16BrF3N4/c1-13(2,3)12-11(15)8-22(21-12)7-9(4-14(16,17)18)10(5-19)6-20/h8-10H,4,7H2,1-3H3
InChIKeyNMPLOKWCZZIBGC-UHFFFAOYSA-N
XLogP4.18
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (CID 87604481) is 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is CC(C)(C)c1nn(CC(CC(F)(F)F)C(C#N)C#N)cc1Br.
What is the InChIKey of 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The InChIKey is NMPLOKWCZZIBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N4/c1-13(2,3)12-11(15)8-22(21-12)7-9(4-14(16,17)18)10(5-19)6-20/h8-10H,4,7H2,1-3H3.
What are the key properties of 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile has a molecular weight of 377.21 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-tert-butylpyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is sourced from PubChem (CID 87604481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).