dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

C17H16F3N3O5 — CID 4575578

IUPACdimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C17H16F3N3O5/c1-9-6-13(17(18,19)20)22-23(9)8-14(24)21-12-7-10(15(25)27-2)4-5-11(12)16(26)28-3/h4-7H,8H2,1-3H3,(H,21,24)
InChIKeyZXRDQOOGUIGJGZ-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.42
Rot. Bonds5

About dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4575578) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID4575578
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC Namedimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C17H16F3N3O5/c1-9-6-13(17(18,19)20)22-23(9)8-14(24)21-12-7-10(15(25)27-2)4-5-11(12)16(26)28-3/h4-7H,8H2,1-3H3,(H,21,24)
InChIKeyZXRDQOOGUIGJGZ-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

Analyze dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-({[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]carbamoyl}amino)benzoate
CID 16193478
2-[[[(1-Ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester
CID 16193479
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 2167889
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
methyl 5-({[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-morpholinobenzoate
CID 2809860
methyl 2-{[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)acetyl]amino}benzoate
CID 5308797
Methyl 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 118725458
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (CID 4575578) is dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is ZXRDQOOGUIGJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c1-9-6-13(17(18,19)20)22-23(9)8-14(24)21-12-7-10(15(25)27-2)4-5-11(12)16(26)28-3/h4-7H,8H2,1-3H3,(H,21,24).
What are the key properties of dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-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 2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4575578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).