2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide

C9H12F3N3O — CID 95741388

IUPAC2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
SMILESCC(C)C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O/c1-6(2)8(16)14-7-3-13-15(4-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,14,16)
InChIKeyKFDRHKBKALUFIH-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.04
Rot. Bonds3

About 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide

2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide (PubChem CID 95741388) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
PubChem CID95741388
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
SMILESCC(C)C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O/c1-6(2)8(16)14-7-3-13-15(4-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,14,16)
InChIKeyKFDRHKBKALUFIH-UHFFFAOYSA-N
XLogP2.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The IUPAC name of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide (CID 95741388) is 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The canonical SMILES for 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide is CC(C)C(=O)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The InChIKey is KFDRHKBKALUFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(2)8(16)14-7-3-13-15(4-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,14,16).
What are the key properties of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide has a molecular weight of 235.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 95741388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).