2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C19H19F3N4O — CID 175447487

IUPAC2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCc1ccccc1N.Cn1nc(C(F)(F)F)cc1NC(=O)c1ccccc1
InChIInChI=1S/C12H10F3N3O.C7H9N/c1-18-10(7-9(17-18)12(13,14)15)16-11(19)8-5-3-2-4-6-8;1-6-4-2-3-5-7(6)8/h2-7H,1H3,(H,16,19);2-5H,8H2,1H3
InChIKeySTQPCLALDIWBHI-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.27
Rot. Bonds2

About 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 175447487) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID175447487
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCc1ccccc1N.Cn1nc(C(F)(F)F)cc1NC(=O)c1ccccc1
InChIInChI=1S/C12H10F3N3O.C7H9N/c1-18-10(7-9(17-18)12(13,14)15)16-11(19)8-5-3-2-4-6-8;1-6-4-2-3-5-7(6)8/h2-7H,1H3,(H,16,19);2-5H,8H2,1H3
InChIKeySTQPCLALDIWBHI-UHFFFAOYSA-N
XLogP4.27
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.27
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 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 175447487) is 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is Cc1ccccc1N.Cn1nc(C(F)(F)F)cc1NC(=O)c1ccccc1.
What is the InChIKey of 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is STQPCLALDIWBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O.C7H9N/c1-18-10(7-9(17-18)12(13,14)15)16-11(19)8-5-3-2-4-6-8;1-6-4-2-3-5-7(6)8/h2-7H,1H3,(H,16,19);2-5H,8H2,1H3.
What are the key properties of 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 376.38 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 175447487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).