N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide

C9H12F3N3O2 — CID 86828934

IUPACN-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCn1cc(CNC(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O2/c1-15-4-7(3-14-15)2-13-8(16)5-17-6-9(10,11)12/h3-4H,2,5-6H2,1H3,(H,13,16)
InChIKeyNPKHEQZXQDRBHP-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.62
Rot. Bonds5

About N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 86828934) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID86828934
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCn1cc(CNC(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O2/c1-15-4-7(3-14-15)2-13-8(16)5-17-6-9(10,11)12/h3-4H,2,5-6H2,1H3,(H,13,16)
InChIKeyNPKHEQZXQDRBHP-UHFFFAOYSA-N
XLogP0.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 86828934) is N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide is Cn1cc(CNC(=O)COCC(F)(F)F)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is NPKHEQZXQDRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-15-4-7(3-14-15)2-13-8(16)5-17-6-9(10,11)12/h3-4H,2,5-6H2,1H3,(H,13,16).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 251.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 86828934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).