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

C12H14F3N3 — CID 19576719

IUPAC2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile
SMILESCC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C12H14F3N3/c1-8(6-16)7-18-11(12(13,14)15)9-4-2-3-5-10(9)17-18/h8H,2-5,7H2,1H3
InChIKeyQXKRQVFZMVBSHR-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.94
Rot. Bonds2

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

2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile (PubChem CID 19576719) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile
PubChem CID19576719
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile
SMILESCC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C12H14F3N3/c1-8(6-16)7-18-11(12(13,14)15)9-4-2-3-5-10(9)17-18/h8H,2-5,7H2,1H3
InChIKeyQXKRQVFZMVBSHR-UHFFFAOYSA-N
XLogP2.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
The IUPAC name of 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile (CID 19576719) is 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile is CC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
The InChIKey is QXKRQVFZMVBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-8(6-16)7-18-11(12(13,14)15)9-4-2-3-5-10(9)17-18/h8H,2-5,7H2,1H3.
What are the key properties of 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile?
2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile has a molecular weight of 257.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]propanenitrile is sourced from PubChem (CID 19576719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).