| CAS Number | 650628-66-3 |
| Catalog Number | AG00IZEI(AGN-PC-0NT2B7) |
| Chemical Name | 5-Amino-1-(3-methoxyphenyl)-1h-pyrazole-4-carbonitrile |
| IUPAC Name | 5-amino-1-(3-methoxyphenyl)pyrazole-4-carbonitrile |
| InChI | InChI=1S/C11H10N4O/c1-16-10-4-2-3-9(5-10)15-11(13)8(6-12)7-14-15/h2-5,7H,13H2,1H3 |
| InChI Key | NTRXVZCMDMXZIN-UHFFFAOYSA-N |
| MDL Number | MFCD03086192 |
| Molecular Formula | C11H10N4O |
| Molecular Weight | 214.2233 |
| SMILES | N#CC1=C(N)N(C2=CC=CC(OC)=C2)N=C1 |
| Synonyms | 650628-66-3,
5-amino-1-(3-methoxyphenyl)-1h-pyrazole-4-carbonitrile,
5-Amino-1-(3-methoxy-phenyl)-1h-pyrazole-4-carbonitrile,
1H-Pyrazole-4-carbonitrile, 5-amino-1-(3-methoxyphenyl)-,
SCHEMBL544885,
CTK2A0329,
KS-00001PZU,
DTXSID10653581,
MFCD11936840,
ZINC32012910,
AKOS022258721,
CM-0749,
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| Complexity | 287 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.228g/mol |
| Monoisotopic Mass | 214.085g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 76.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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