(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C12H19F3N4 — CID 95788204

IUPAC(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESFC(F)(F)CN1CC[C@H](NCCCn2cccn2)C1
InChIInChI=1S/C12H19F3N4/c13-12(14,15)10-18-8-3-11(9-18)16-4-1-6-19-7-2-5-17-19/h2,5,7,11,16H,1,3-4,6,8-10H2/t11-/m0/s1
InChIKeyBKFSTAXVZNPEBW-NSHDSACASA-N
MW276.31 g/mol
LogP1.50
Rot. Bonds6

About (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 95788204) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID95788204
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESFC(F)(F)CN1CC[C@H](NCCCn2cccn2)C1
InChIInChI=1S/C12H19F3N4/c13-12(14,15)10-18-8-3-11(9-18)16-4-1-6-19-7-2-5-17-19/h2,5,7,11,16H,1,3-4,6,8-10H2/t11-/m0/s1
InChIKeyBKFSTAXVZNPEBW-NSHDSACASA-N
XLogP1.50
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 95788204) is (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is FC(F)(F)CN1CC[C@H](NCCCn2cccn2)C1.
What is the InChIKey of (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is BKFSTAXVZNPEBW-NSHDSACASA-N. The full InChI is InChI=1S/C12H19F3N4/c13-12(14,15)10-18-8-3-11(9-18)16-4-1-6-19-7-2-5-17-19/h2,5,7,11,16H,1,3-4,6,8-10H2/t11-/m0/s1.
What are the key properties of (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 276.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-pyrazol-1-ylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 95788204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).