2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate

C13H12N3O4- — CID 3376847

IUPAC2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cnn(-c2ccccc2C(=O)[O-])c1N
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)9-7-15-16(11(9)14)10-6-4-3-5-8(10)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)/p-1
InChIKeyXAJGKLRKLJEWIM-UHFFFAOYSA-M
MW274.26 g/mol
LogP-0.01
Rot. Bonds4

About 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate

2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate (PubChem CID 3376847) has the molecular formula C13H12N3O4- and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
PubChem CID3376847
Molecular FormulaC13H12N3O4-
Molecular Weight274.26 g/mol
Exact Mass274.08
IUPAC Name2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cnn(-c2ccccc2C(=O)[O-])c1N
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)9-7-15-16(11(9)14)10-6-4-3-5-8(10)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)/p-1
InChIKeyXAJGKLRKLJEWIM-UHFFFAOYSA-M
XLogP-0.01
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
methyl 5-amino-1-(2-ethylphenyl)pyrazole-4-carboxylate
CID 82365421
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
ethyl 5-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-amino-1-(5,6-dimethylpyrazin-2-yl)pyrazole-4-carboxylate
CID 82192656
ethyl 5-amino-1-(6-methoxy-3-pyridinyl)pyrazole-4-carboxylate
CID 67053258

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate?
The IUPAC name of 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate (CID 3376847) is 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate.
What is the SMILES notation for 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate?
The canonical SMILES for 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate is CCOC(=O)c1cnn(-c2ccccc2C(=O)[O-])c1N.
What is the InChIKey of 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate?
The InChIKey is XAJGKLRKLJEWIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-13(19)9-7-15-16(11(9)14)10-6-4-3-5-8(10)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate?
2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate has a molecular weight of 274.26 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate is sourced from PubChem (CID 3376847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).