(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide

C13H20F3N3O2 — CID 95601627

IUPAC(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)[C@H](C)OCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-7(2)19-9(4)11(8(3)18-19)17-12(20)10(5)21-6-13(14,15)16/h7,10H,6H2,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyQMCZCMLERMIVLA-JTQLQIEISA-N
MW307.32 g/mol
LogP2.99
Rot. Bonds5

About (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide

(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 95601627) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID95601627
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)[C@H](C)OCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-7(2)19-9(4)11(8(3)18-19)17-12(20)10(5)21-6-13(14,15)16/h7,10H,6H2,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyQMCZCMLERMIVLA-JTQLQIEISA-N
XLogP2.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide (CID 95601627) is (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide is Cc1nn(C(C)C)c(C)c1NC(=O)[C@H](C)OCC(F)(F)F.
What is the InChIKey of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is QMCZCMLERMIVLA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-7(2)19-9(4)11(8(3)18-19)17-12(20)10(5)21-6-13(14,15)16/h7,10H,6H2,1-5H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide?
(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 307.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 95601627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).