methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate

C16H16F3N3O3 — CID 51130830

IUPACmethyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(C)c2C(F)(F)F)cc(C)c1C
InChIInChI=1S/C16H16F3N3O3/c1-8-5-10(6-11(9(8)2)15(24)25-4)21-14(23)12-7-20-22(3)13(12)16(17,18)19/h5-7H,1-4H3,(H,21,23)
InChIKeyXYCRWSYCOBOXNU-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.09
Rot. Bonds3

About methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate

methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 51130830) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
PubChem CID51130830
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Namemethyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(C)c2C(F)(F)F)cc(C)c1C
InChIInChI=1S/C16H16F3N3O3/c1-8-5-10(6-11(9(8)2)15(24)25-4)21-14(23)12-7-20-22(3)13(12)16(17,18)19/h5-7H,1-4H3,(H,21,23)
InChIKeyXYCRWSYCOBOXNU-UHFFFAOYSA-N
XLogP3.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate (CID 51130830) is methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)c2cnn(C)c2C(F)(F)F)cc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is XYCRWSYCOBOXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-8-5-10(6-11(9(8)2)15(24)25-4)21-14(23)12-7-20-22(3)13(12)16(17,18)19/h5-7H,1-4H3,(H,21,23).
What are the key properties of methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 355.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 51130830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).