| CAS Number | 51355-77-2 |
| Catalog Number | AG00DKLO(AGN-PC-0WOIMF) |
| Chemical Name | 1H-Pyrazole, 3-(1-methylethyl)-4-nitro- |
| IUPAC Name | 4-nitro-5-propan-2-yl-1H-pyrazole |
| InChI | InChI=1S/C6H9N3O2/c1-4(2)6-5(9(10)11)3-7-8-6/h3-4H,1-2H3,(H,7,8) |
| InChI Key | NQTVWBQUVAWSQD-UHFFFAOYSA-N |
| MDL Number | MFCD14657963 |
| Molecular Formula | C6H9N3O2 |
| Molecular Weight | 155.1546 |
| SMILES | C(C)(C)c1c(N(=O)=O)c[nH]n1 |
| Synonyms | 51355-77-2,
3(5)-ISOPROPYL-4-NITRO-1H-PYRAZOLE,
3-Isopropyl-4-nitro-1H-pyrazole,
1H-Pyrazole, 3-(1-methylethyl)-4-nitro-,
SCHEMBL5021113,
SCHEMBL17458946,
MFCD14657963,
ZINC42415200,
4-nitro-5-propan-2-yl-1H-pyrazole,
AKOS010654238,
AS-46762,
V6322,
K-9449,
C6H9N3O2,
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| Complexity | 154 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 155.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 155.157g/mol |
| Monoisotopic Mass | 155.069g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 74.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
Lot Number