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

C13H13F3N4O — CID 115330327

IUPAC5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H13F3N4O/c1-20-11(17)10(7-19-20)12(21)18-6-8-3-2-4-9(5-8)13(14,15)16/h2-5,7H,6,17H2,1H3,(H,18,21)
InChIKeyKEPUMOXYYQQTHT-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.95
Rot. Bonds3

About 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 115330327) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID115330327
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H13F3N4O/c1-20-11(17)10(7-19-20)12(21)18-6-8-3-2-4-9(5-8)13(14,15)16/h2-5,7H,6,17H2,1H3,(H,18,21)
InChIKeyKEPUMOXYYQQTHT-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

5-amino-N-[(3-fluorophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 115330388
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
5-amino-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 43337163
2-amino-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 16769465
4-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 43642800
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
5-amino-1-methyl-N-(naphthalen-1-ylmethyl)pyrazole-4-carboxamide
CID 115330748
CID 134794690
CID 134794690
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162886
5-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 115330823

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 115330327) is 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is KEPUMOXYYQQTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-20-11(17)10(7-19-20)12(21)18-6-8-3-2-4-9(5-8)13(14,15)16/h2-5,7H,6,17H2,1H3,(H,18,21).
What are the key properties of 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
5-amino-1-methyl-N-[[3-(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 5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 115330327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).