2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C15H17F3N4 — CID 86612641

IUPAC2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC1(C)CCc2cn(CC(C#N)(C#N)CCC(F)(F)F)nc21
InChIInChI=1S/C15H17F3N4/c1-13(2)4-3-11-7-22(21-12(11)13)10-14(8-19,9-20)5-6-15(16,17)18/h7H,3-6,10H2,1-2H3
InChIKeyUMKJXHAGSDOFRU-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.48
Rot. Bonds4

About 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612641) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612641
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC1(C)CCc2cn(CC(C#N)(C#N)CCC(F)(F)F)nc21
InChIInChI=1S/C15H17F3N4/c1-13(2)4-3-11-7-22(21-12(11)13)10-14(8-19,9-20)5-6-15(16,17)18/h7H,3-6,10H2,1-2H3
InChIKeyUMKJXHAGSDOFRU-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612641) is 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC1(C)CCc2cn(CC(C#N)(C#N)CCC(F)(F)F)nc21.
What is the InChIKey of 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is UMKJXHAGSDOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-13(2)4-3-11-7-22(21-12(11)13)10-14(8-19,9-20)5-6-15(16,17)18/h7H,3-6,10H2,1-2H3.
What are the key properties of 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 310.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).