CAS 19867-62-0 | 1H-Pyrazole-4-carboxylic acid, 5-amino-1-(phenylmethyl)-, ethyl ester | CAS Number 19867-62-0

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19867-62-0 | 1H-Pyrazole-4-carboxylic acid, 5-amino-1-(phenylmethyl)-, ethyl ester

CAS No: 19867-62-0 Catalog No: AG002BOM MDL No:MFCD00502757

Product Description

Catalog Number:

AG002BOM

Chemical Name:

1H-Pyrazole-4-carboxylic acid, 5-amino-1-(phenylmethyl)-, ethyl ester

CAS Number:

19867-62-0

Molecular Formula:

C13H15N3O2

Molecular Weight:

245.2771

MDL Number:

MFCD00502757

IUPAC Name:

ethyl 5-amino-1-benzylpyrazole-4-carboxylate

InChI:

InChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3

InChI Key:

SDKPSMKNXBQGQU-UHFFFAOYSA-N

SMILES:

CCOC(=O)c1cnn(c1N)Cc1ccccc1

Properties

Complexity:

279

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

245.116g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

245.282g/mol

Monoisotopic Mass:

245.116g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

70.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501