(2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile

C12H14F3N3 — CID 42574604

IUPAC(2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
SMILESC[C@@H](C#N)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H14F3N3/c1-8(6-16)7-18-10-5-3-2-4-9(10)11(17-18)12(13,14)15/h8H,2-5,7H2,1H3/t8-/m0/s1
InChIKeyUTZNSCGMYLGENM-QMMMGPOBSA-N
MW257.26 g/mol
LogP2.94
Rot. Bonds2

About (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile

(2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile (PubChem CID 42574604) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
PubChem CID42574604
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name(2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
SMILESC[C@@H](C#N)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H14F3N3/c1-8(6-16)7-18-10-5-3-2-4-9(10)11(17-18)12(13,14)15/h8H,2-5,7H2,1H3/t8-/m0/s1
InChIKeyUTZNSCGMYLGENM-QMMMGPOBSA-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 (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
The IUPAC name of (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile (CID 42574604) is (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile is C[C@@H](C#N)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
The InChIKey is UTZNSCGMYLGENM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-8(6-16)7-18-10-5-3-2-4-9(10)11(17-18)12(13,14)15/h8H,2-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
(2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-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 (2R)-2-methyl-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile is sourced from PubChem (CID 42574604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).