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

C11H8F3N5 — CID 86612645

IUPAC2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#Cc1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C11H8F3N5/c12-11(13,14)3-2-10(6-16,7-17)8-19-4-1-9(5-15)18-19/h1,4H,2-3,8H2
InChIKeyHGGOVGOHWJEHMR-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.13
Rot. Bonds4

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

2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612645) has the molecular formula C11H8F3N5 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612645
Molecular FormulaC11H8F3N5
Molecular Weight267.21 g/mol
Exact Mass267.07
IUPAC Name2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#Cc1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C11H8F3N5/c12-11(13,14)3-2-10(6-16,7-17)8-19-4-1-9(5-15)18-19/h1,4H,2-3,8H2
InChIKeyHGGOVGOHWJEHMR-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612645) is 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#Cc1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1.
What is the InChIKey of 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is HGGOVGOHWJEHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5/c12-11(13,14)3-2-10(6-16,7-17)8-19-4-1-9(5-15)18-19/h1,4H,2-3,8H2.
What are the key properties of 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 267.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).