dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate

C14H13N3O5 — CID 13290788

IUPACdimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(C(=O)c2ccccc2N)n1
InChIInChI=1S/C14H13N3O5/c1-21-13(19)10-7-11(14(20)22-2)17(16-10)12(18)8-5-3-4-6-9(8)15/h3-7H,15H2,1-2H3
InChIKeyYSVXXWODWYAMGT-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.73
Rot. Bonds3

About dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate

dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate (PubChem CID 13290788) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate
PubChem CID13290788
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Namedimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(C(=O)c2ccccc2N)n1
InChIInChI=1S/C14H13N3O5/c1-21-13(19)10-7-11(14(20)22-2)17(16-10)12(18)8-5-3-4-6-9(8)15/h3-7H,15H2,1-2H3
InChIKeyYSVXXWODWYAMGT-UHFFFAOYSA-N
XLogP0.73
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-3-methylpyrazol-1-yl)-(2-aminophenyl)methanone
CID 110465642
dimethyl 5-aminopyrazole-1,3-dicarboxylate
CID 163321502
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl 5-amino-1-pyridin-2-ylpyrazole-3-carboxylate
CID 86250027
methyl 8-aminoimidazo[1,2-a]pyridine-3-carboxylate
CID 131336795
hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate
CID 155292872
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate (CID 13290788) is dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(C(=O)c2ccccc2N)n1.
What is the InChIKey of dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate?
The InChIKey is YSVXXWODWYAMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-21-13(19)10-7-11(14(20)22-2)17(16-10)12(18)8-5-3-4-6-9(8)15/h3-7H,15H2,1-2H3.
What are the key properties of dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate?
dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate has a molecular weight of 303.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-aminobenzoyl)pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 13290788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).