2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H9F3N4 — CID 86612638

IUPAC2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cccn1
InChIInChI=1S/C10H9F3N4/c11-10(12,13)3-2-9(6-14,7-15)8-17-5-1-4-16-17/h1,4-5H,2-3,8H2
InChIKeyWRLXSLCGSRNMFF-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.26
Rot. Bonds4

About 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612638) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612638
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC Name2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cccn1
InChIInChI=1S/C10H9F3N4/c11-10(12,13)3-2-9(6-14,7-15)8-17-5-1-4-16-17/h1,4-5H,2-3,8H2
InChIKeyWRLXSLCGSRNMFF-UHFFFAOYSA-N
XLogP2.26
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612638) is 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1cccn1.
What is the InChIKey of 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WRLXSLCGSRNMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c11-10(12,13)3-2-9(6-14,7-15)8-17-5-1-4-16-17/h1,4-5H,2-3,8H2.
What are the key properties of 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 242.20 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazol-1-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).