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

C13H15F3N4 — CID 11277575

IUPAC2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)c1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C13H15F3N4/c1-10(2)11-3-6-20(19-11)9-12(7-17,8-18)4-5-13(14,15)16/h3,6,10H,4-5,9H2,1-2H3
InChIKeyAUTHMRGYRWKRCJ-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.38
Rot. Bonds5

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

2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 11277575) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID11277575
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)c1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C13H15F3N4/c1-10(2)11-3-6-20(19-11)9-12(7-17,8-18)4-5-13(14,15)16/h3,6,10H,4-5,9H2,1-2H3
InChIKeyAUTHMRGYRWKRCJ-UHFFFAOYSA-N
XLogP3.38
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 11277575) is 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)c1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1.
What is the InChIKey of 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is AUTHMRGYRWKRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-10(2)11-3-6-20(19-11)9-12(7-17,8-18)4-5-13(14,15)16/h3,6,10H,4-5,9H2,1-2H3.
What are the key properties of 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 284.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-ylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 11277575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).