2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

C15H17F3N4 — CID 87604964

IUPAC2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC1(C)CCc2cn(CC(CC(F)(F)F)C(C#N)C#N)nc21
InChIInChI=1S/C15H17F3N4/c1-14(2)4-3-10-8-22(21-13(10)14)9-11(5-15(16,17)18)12(6-19)7-20/h8,11-12H,3-5,9H2,1-2H3
InChIKeyGWEXJMCOCMCGMU-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.34
Rot. Bonds4

About 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (PubChem CID 87604964) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
PubChem CID87604964
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC1(C)CCc2cn(CC(CC(F)(F)F)C(C#N)C#N)nc21
InChIInChI=1S/C15H17F3N4/c1-14(2)4-3-10-8-22(21-13(10)14)9-11(5-15(16,17)18)12(6-19)7-20/h8,11-12H,3-5,9H2,1-2H3
InChIKeyGWEXJMCOCMCGMU-UHFFFAOYSA-N
XLogP3.34
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (CID 87604964) is 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is CC1(C)CCc2cn(CC(CC(F)(F)F)C(C#N)C#N)nc21.
What is the InChIKey of 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The InChIKey is GWEXJMCOCMCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-14(2)4-3-10-8-22(21-13(10)14)9-11(5-15(16,17)18)12(6-19)7-20/h8,11-12H,3-5,9H2,1-2H3.
What are the key properties of 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile has a molecular weight of 310.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is sourced from PubChem (CID 87604964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).