2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

C11H8F3N5 — CID 87642920

IUPAC2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESN#Cc1ccn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C11H8F3N5/c12-11(13,14)3-8(9(4-15)5-16)7-19-2-1-10(6-17)18-19/h1-2,8-9H,3,7H2
InChIKeyYINCFFGDDPFQCY-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.99
Rot. Bonds4

About 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (PubChem CID 87642920) has the molecular formula C11H8F3N5 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
PubChem CID87642920
Molecular FormulaC11H8F3N5
Molecular Weight267.21 g/mol
Exact Mass267.07
IUPAC Name2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESN#Cc1ccn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C11H8F3N5/c12-11(13,14)3-8(9(4-15)5-16)7-19-2-1-10(6-17)18-19/h1-2,8-9H,3,7H2
InChIKeyYINCFFGDDPFQCY-UHFFFAOYSA-N
XLogP1.99
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (CID 87642920) is 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is N#Cc1ccn(CC(CC(F)(F)F)C(C#N)C#N)n1.
What is the InChIKey of 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The InChIKey is YINCFFGDDPFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5/c12-11(13,14)3-8(9(4-15)5-16)7-19-2-1-10(6-17)18-19/h1-2,8-9H,3,7H2.
What are the key properties of 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile has a molecular weight of 267.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is sourced from PubChem (CID 87642920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).