3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile

C11H12F3N3 — CID 19576657

IUPAC3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile
SMILESN#CCCn1nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C11H12F3N3/c12-11(13,14)10-8-4-1-2-5-9(8)16-17(10)7-3-6-15/h1-5,7H2
InChIKeyIDVRXPIATAZEBE-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.69
Rot. Bonds2

About 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile

3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile (PubChem CID 19576657) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile
PubChem CID19576657
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile
SMILESN#CCCn1nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C11H12F3N3/c12-11(13,14)10-8-4-1-2-5-9(8)16-17(10)7-3-6-15/h1-5,7H2
InChIKeyIDVRXPIATAZEBE-UHFFFAOYSA-N
XLogP2.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
The IUPAC name of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile (CID 19576657) is 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
The canonical SMILES for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile is N#CCCn1nc2c(c1C(F)(F)F)CCCC2.
What is the InChIKey of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
The InChIKey is IDVRXPIATAZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c12-11(13,14)10-8-4-1-2-5-9(8)16-17(10)7-3-6-15/h1-5,7H2.
What are the key properties of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile has a molecular weight of 243.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile is sourced from PubChem (CID 19576657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).