(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine

C9H14F3N3 — CID 94575228

IUPAC(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H](C)N
InChIInChI=1S/C9H14F3N3/c1-5(13)8-6(2)14-15(7(8)3)4-9(10,11)12/h5H,4,13H2,1-3H3/t5-/m0/s1
InChIKeyRMJPREAIXSMPOO-YFKPBYRVSA-N
MW221.23 g/mol
LogP2.08
Rot. Bonds2

About (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine

(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine (PubChem CID 94575228) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
PubChem CID94575228
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H](C)N
InChIInChI=1S/C9H14F3N3/c1-5(13)8-6(2)14-15(7(8)3)4-9(10,11)12/h5H,4,13H2,1-3H3/t5-/m0/s1
InChIKeyRMJPREAIXSMPOO-YFKPBYRVSA-N
XLogP2.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine (CID 94575228) is (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine is Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)N.
What is the InChIKey of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine?
The InChIKey is RMJPREAIXSMPOO-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-5(13)8-6(2)14-15(7(8)3)4-9(10,11)12/h5H,4,13H2,1-3H3/t5-/m0/s1.
What are the key properties of (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine?
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine has a molecular weight of 221.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 94575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).