2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C16H19F3N4 — CID 89006384

IUPAC2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cnn(C2CCCCC2)c1
InChIInChI=1S/C16H19F3N4/c17-16(18,19)7-6-15(11-20,12-21)8-13-9-22-23(10-13)14-4-2-1-3-5-14/h9-10,14H,1-8H2
InChIKeyTWISMTPAPDMFJZ-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.31
Rot. Bonds5

About 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006384) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006384
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC Name2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cnn(C2CCCCC2)c1
InChIInChI=1S/C16H19F3N4/c17-16(18,19)7-6-15(11-20,12-21)8-13-9-22-23(10-13)14-4-2-1-3-5-14/h9-10,14H,1-8H2
InChIKeyTWISMTPAPDMFJZ-UHFFFAOYSA-N
XLogP4.31
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006384) is 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1cnn(C2CCCCC2)c1.
What is the InChIKey of 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is TWISMTPAPDMFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c17-16(18,19)7-6-15(11-20,12-21)8-13-9-22-23(10-13)14-4-2-1-3-5-14/h9-10,14H,1-8H2.
What are the key properties of 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 324.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).