3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C13H13F3N4O — CID 169110325

IUPAC3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C13H13F3N4O/c1-20-7-9(11(17)19-20)12(21)18-6-8-4-2-3-5-10(8)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,19)(H,18,21)
InChIKeyRWURRZWRLGBQEH-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.95
Rot. Bonds3

About 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 169110325) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID169110325
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C13H13F3N4O/c1-20-7-9(11(17)19-20)12(21)18-6-8-4-2-3-5-10(8)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,19)(H,18,21)
InChIKeyRWURRZWRLGBQEH-UHFFFAOYSA-N
XLogP1.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35762734
2-iodo-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 60738967
4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 39854418
2-(4-aminopyrazol-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 62879757
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
CID 103079896
5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 86166953
1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide
CID 123986868
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
1-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008847
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 112668766
3-methoxy-1-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 121091888

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 169110325) is 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCc2ccccc2C(F)(F)F)c(N)n1.
What is the InChIKey of 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is RWURRZWRLGBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-20-7-9(11(17)19-20)12(21)18-6-8-4-2-3-5-10(8)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,19)(H,18,21).
What are the key properties of 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 298.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169110325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).