| CAS Number | 952958-76-8 |
| Catalog Number | AG00IIXM(AGN-PC-0WRA5L) |
| Chemical Name | 4-(2-aminoethyl)-5-ethyl-1,2-dihydro-3H-pyrazol-3-one |
| IUPAC Name | 4-(2-aminoethyl)-5-ethyl-1,2-dihydropyrazol-3-one |
| InChI | InChI=1S/C7H13N3O/c1-2-6-5(3-4-8)7(11)10-9-6/h2-4,8H2,1H3,(H2,9,10,11) |
| InChI Key | AFTMBKTUAVFFQB-UHFFFAOYSA-N |
| MDL Number | MFCD07385892 |
| Molecular Formula | C7H13N3O |
| Molecular Weight | 155.1976 |
| SMILES | NCCc1c(CC)[nH][nH]c1=O |
| Synonyms | 952958-76-8,
4-(2-aminoethyl)-5-ethyl-1,2-dihydro-3H-pyrazol-3-one,
4-(2-Aminoethyl)-5-ethyl-1H-pyrazol-3(2H)-one,
PON-0057,
ZX-BK002709,
BBL021874,
KM3339,
MFCD07385892,
STK894591,
ZINC34792378,
AKOS005144431,
MCULE-1233927511,
4-(2-aminoethyl)-5-ethyl-2,3-dihydro-1H-pyrazol-3-one,
3H-Pyrazol-3-one,4- -5-ethyl-1,2-dihydro-,
3H-Pyrazol-3-one, 4-(2-aminoethyl)-5-ethyl-1,2-dihydro-,
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| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 155.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 155.201g/mol |
| Monoisotopic Mass | 155.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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Certificate of Analysis
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