dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C17H17F2N3O5 — CID 5096626

IUPACdimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C(F)F)cc2C)cc(C(=O)OC)c1
InChIInChI=1S/C17H17F2N3O5/c1-9-4-13(15(18)19)21-22(9)8-14(23)20-12-6-10(16(24)26-2)5-11(7-12)17(25)27-3/h4-7,15H,8H2,1-3H3,(H,20,23)
InChIKeyYXSMKYUMSDQHEI-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.34
Rot. Bonds6

About dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 5096626) has the molecular formula C17H17F2N3O5 and a molecular weight of 381.34 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID5096626
Molecular FormulaC17H17F2N3O5
Molecular Weight381.34 g/mol
Exact Mass381.11
IUPAC Namedimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C(F)F)cc2C)cc(C(=O)OC)c1
InChIInChI=1S/C17H17F2N3O5/c1-9-4-13(15(18)19)21-22(9)8-14(23)20-12-6-10(16(24)26-2)5-11(7-12)17(25)27-3/h4-7,15H,8H2,1-3H3,(H,20,23)
InChIKeyYXSMKYUMSDQHEI-UHFFFAOYSA-N
XLogP2.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
dimethyl 5-{[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}isophthalate
CID 1511738
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
diisopropyl 5-{[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}isophthalate
CID 997241
dimethyl 5-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}isophthalate
CID 1221142
US10793580, Example 72
CID 146217068
methyl 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)benzoate
CID 1129687
Ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5308710
ethyl 3-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022566
dimethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)terephthalate
CID 4575578

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 5096626) is dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cn2nc(C(F)F)cc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YXSMKYUMSDQHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O5/c1-9-4-13(15(18)19)21-22(9)8-14(23)20-12-6-10(16(24)26-2)5-11(7-12)17(25)27-3/h4-7,15H,8H2,1-3H3,(H,20,23).
What are the key properties of dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5096626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).