| CAS Number | 1314987-79-5 |
| Catalog Number | AG00A0LD(AGN-PC-0WNGLU) |
| Chemical Name | TERT-BUTYL3-(4-NITRO-1H-PYRAZOL-1-YL)AZETIDINE-1-CARBOXYLATE |
| IUPAC Name | tert-butyl 3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate |
| InChI | InChI=1S/C11H16N4O4/c1-11(2,3)19-10(16)13-5-9(6-13)14-7-8(4-12-14)15(17)18/h4,7,9H,5-6H2,1-3H3 |
| InChI Key | IOGPBTPTPJYTFK-UHFFFAOYSA-N |
| MDL Number | MFCD14155811 |
| Molecular Formula | C11H16N4O4 |
| Molecular Weight | 268.2691 |
| SMILES | C(=O)(OC(C)(C)C)N1CC(C1)n1cc(cn1)N(=O)=O |
| Synonyms | 1314987-79-5,
tert-butyl 3-(4-nitro-1H-pyrazol-1-yl)azetidine-1-carboxylate,
1-Boc-3-(4-nitro-1-pyrazolyl)azetidine,
tert-butyl3-(4-nitro-1H-pyrazol-1-yl)azetidine-1-carboxylate,
IOGPBTPTPJYTFK-UHFFFAOYSA-N,
SCHEMBL16423801,
KS-00000M8D,
MFCD14155811,
ZINC74938172,
AKOS027439190,
AK497631,
DA-12416,
DS-18973,
SY225460,
FT-0758033,
MFCD14155811 (95%),
K-4121,
TERT-BUTYL 3-(4-NITROPYRAZOL-1-YL)AZETIDINE-1-CARBOXYLATE,
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| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.117g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.273g/mol |
| Monoisotopic Mass | 268.117g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 93.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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