4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

C13H13F3N4O — CID 63358810

IUPAC4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N)c(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H13F3N4O/c1-2-18-12(21)8-3-4-9(17)10(7-8)20-6-5-11(19-20)13(14,15)16/h3-7H,2,17H2,1H3,(H,18,21)
InChIKeyCHFLENONWCXAMA-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.22
Rot. Bonds3

About 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 63358810) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID63358810
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N)c(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H13F3N4O/c1-2-18-12(21)8-3-4-9(17)10(7-8)20-6-5-11(19-20)13(14,15)16/h3-7H,2,17H2,1H3,(H,18,21)
InChIKeyCHFLENONWCXAMA-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 63358810) is 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is CCNC(=O)c1ccc(N)c(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is CHFLENONWCXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-2-18-12(21)8-3-4-9(17)10(7-8)20-6-5-11(19-20)13(14,15)16/h3-7H,2,17H2,1H3,(H,18,21).
What are the key properties of 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 298.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 63358810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).