2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride

C13H22ClF3N4O2 — CID 51131342

IUPAC2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
SMILESCOc1c(CNCC(=O)NCC(F)(F)F)c(C(C)C)nn1C.Cl
InChIInChI=1S/C13H21F3N4O2.ClH/c1-8(2)11-9(12(22-4)20(3)19-11)5-17-6-10(21)18-7-13(14,15)16;/h8,17H,5-7H2,1-4H3,(H,18,21);1H
InChIKeyNRRBRAAEALGDDK-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.74
Rot. Bonds7

About 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride

2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride (PubChem CID 51131342) has the molecular formula C13H22ClF3N4O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
PubChem CID51131342
Molecular FormulaC13H22ClF3N4O2
Molecular Weight358.79 g/mol
Exact Mass358.14
IUPAC Name2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
SMILESCOc1c(CNCC(=O)NCC(F)(F)F)c(C(C)C)nn1C.Cl
InChIInChI=1S/C13H21F3N4O2.ClH/c1-8(2)11-9(12(22-4)20(3)19-11)5-17-6-10(21)18-7-13(14,15)16;/h8,17H,5-7H2,1-4H3,(H,18,21);1H
InChIKeyNRRBRAAEALGDDK-UHFFFAOYSA-N
XLogP1.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
The IUPAC name of 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride (CID 51131342) is 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride is COc1c(CNCC(=O)NCC(F)(F)F)c(C(C)C)nn1C.Cl.
What is the InChIKey of 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
The InChIKey is NRRBRAAEALGDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O2.ClH/c1-8(2)11-9(12(22-4)20(3)19-11)5-17-6-10(21)18-7-13(14,15)16;/h8,17H,5-7H2,1-4H3,(H,18,21);1H.
What are the key properties of 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride has a molecular weight of 358.79 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride is sourced from PubChem (CID 51131342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).