N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide

C7H5F3N4O — CID 95754987

IUPACN-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESN#CCn1ccc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C7H5F3N4O/c8-7(9,10)6(15)12-5-1-3-14(13-5)4-2-11/h1,3H,4H2,(H,12,13,15)
InChIKeyPYDFXCCSEBQTNJ-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.91
Rot. Bonds2

About N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide

N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 95754987) has the molecular formula C7H5F3N4O and a molecular weight of 218.14 g/mol. Its IUPAC name is N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID95754987
Molecular FormulaC7H5F3N4O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC NameN-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESN#CCn1ccc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C7H5F3N4O/c8-7(9,10)6(15)12-5-1-3-14(13-5)4-2-11/h1,3H,4H2,(H,12,13,15)
InChIKeyPYDFXCCSEBQTNJ-UHFFFAOYSA-N
XLogP0.91
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide (CID 95754987) is N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide is N#CCn1ccc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PYDFXCCSEBQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O/c8-7(9,10)6(15)12-5-1-3-14(13-5)4-2-11/h1,3H,4H2,(H,12,13,15).
What are the key properties of N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide?
N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 218.14 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 95754987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).