3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

C16H11F3N6 — CID 164609611

IUPAC3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(C(F)(F)F)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C16H11F3N6/c17-16(18,19)13-6-10-7-22-15-12(2-4-21-15)14(10)25(13)11-8-23-24(9-11)5-1-3-20/h2,4,6-9H,1,5H2,(H,21,22)
InChIKeyXYYQXGVWKMFKQA-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.64
Rot. Bonds3

About 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164609611) has the molecular formula C16H11F3N6 and a molecular weight of 344.30 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID164609611
Molecular FormulaC16H11F3N6
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Name3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(C(F)(F)F)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C16H11F3N6/c17-16(18,19)13-6-10-7-22-15-12(2-4-21-15)14(10)25(13)11-8-23-24(9-11)5-1-3-20/h2,4,6-9H,1,5H2,(H,21,22)
InChIKeyXYYQXGVWKMFKQA-UHFFFAOYSA-N
XLogP3.64
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 164609611) is 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-n2c(C(F)(F)F)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is XYYQXGVWKMFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6/c17-16(18,19)13-6-10-7-22-15-12(2-4-21-15)14(10)25(13)11-8-23-24(9-11)5-1-3-20/h2,4,6-9H,1,5H2,(H,21,22).
What are the key properties of 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 344.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164609611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).