1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide

C8H8F3N3O2 — CID 150722075

IUPAC1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CC2(C(F)(F)F)CO2)c1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7(4-16-7)3-14-2-5(1-13-14)6(12)15/h1-2H,3-4H2,(H2,12,15)
InChIKeyJQBJVESWHVDSRC-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.31
Rot. Bonds3

About 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide

1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 150722075) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID150722075
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CC2(C(F)(F)F)CO2)c1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7(4-16-7)3-14-2-5(1-13-14)6(12)15/h1-2H,3-4H2,(H2,12,15)
InChIKeyJQBJVESWHVDSRC-UHFFFAOYSA-N
XLogP0.31
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide (CID 150722075) is 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide is NC(=O)c1cnn(CC2(C(F)(F)F)CO2)c1.
What is the InChIKey of 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is JQBJVESWHVDSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)7(4-16-7)3-14-2-5(1-13-14)6(12)15/h1-2H,3-4H2,(H2,12,15).
What are the key properties of 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide?
1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 235.16 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)oxiran-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 150722075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).