N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide

C6H7F3N4O — CID 79531181

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1[nH]ncc1CNC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)5(14)11-1-3-2-12-13-4(3)10/h2H,1H2,(H,11,14)(H3,10,12,13)
InChIKeyLSADVGKSGFIFFC-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.17
Rot. Bonds2

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 79531181) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID79531181
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1[nH]ncc1CNC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)5(14)11-1-3-2-12-13-4(3)10/h2H,1H2,(H,11,14)(H3,10,12,13)
InChIKeyLSADVGKSGFIFFC-UHFFFAOYSA-N
XLogP0.17
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide (CID 79531181) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide is Nc1[nH]ncc1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is LSADVGKSGFIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)5(14)11-1-3-2-12-13-4(3)10/h2H,1H2,(H,11,14)(H3,10,12,13).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 208.14 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 79531181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).