dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C17H16F3N3O5 — CID 19521769

IUPACdimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C)cc2C(F)(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C17H16F3N3O5/c1-9-4-13(17(18,19)20)23(22-9)8-14(24)21-12-6-10(15(25)27-2)5-11(7-12)16(26)28-3/h4-7H,8H2,1-3H3,(H,21,24)
InChIKeyOXOXOSDENMHYJA-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.42
Rot. Bonds5

About dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19521769) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID19521769
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC Namedimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C)cc2C(F)(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C17H16F3N3O5/c1-9-4-13(17(18,19)20)23(22-9)8-14(24)21-12-6-10(15(25)27-2)5-11(7-12)16(26)28-3/h4-7H,8H2,1-3H3,(H,21,24)
InChIKeyOXOXOSDENMHYJA-UHFFFAOYSA-N
XLogP2.42
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 19530422
methyl 1-ethyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazole-3-carboxylate
CID 19522014
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522054
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521910
N-(1,5-dimethylpyrazol-4-yl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521871
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
CID 19521875
N-butan-2-yl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521887
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522005
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522024
dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19530124
N-(2-methyl-4-nitrophenyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521848
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 19522045

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 19521769) is dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cn2nc(C)cc2C(F)(F)F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is OXOXOSDENMHYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c1-9-4-13(17(18,19)20)23(22-9)8-14(24)21-12-6-10(15(25)27-2)5-11(7-12)16(26)28-3/h4-7H,8H2,1-3H3,(H,21,24).
What are the key properties of dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 399.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19521769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).