| CAS Number | 886444-10-6 |
| Catalog Number | AG004923(AGN-PC-0VMVTW) |
| Chemical Name | Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate |
| IUPAC Name | methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoate |
| InChI | InChI=1S/C21H16N4O2/c1-27-21(26)15-7-5-14(6-8-15)19-12-16(9-11-23-19)17-13-24-25-20(17)18-4-2-3-10-22-18/h2-13H,1H3,(H,24,25) |
| InChI Key | OWNLAEXAPHTKPH-UHFFFAOYSA-N |
| MDL Number | MFCD23135526 |
| Molecular Formula | C21H16N4O2 |
| Molecular Weight | 356.3773 |
| SMILES | COC(=O)C1=CC=C(C=C1)C1=NC=CC(=C1)C1=CNN=C1C1=NC=CC=C1 |
| Synonyms | 886444-10-6,
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate,
CHEMBL203436,
SCHEMBL373292,
CTK8C0577,
KS-00000QCK,
DTXSID00467795,
4517AC,
ANW-64919,
BDBM50184895,
MFCD23135526,
ZINC13684424,
DS-4084,
AJ-64313,
AK103302,
AX8234841,
methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoate,
4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid methyl ester,
C21H16N4O2,
CID11508699,
Methyl 4-[4-(3-pyridin-2-yl-2H-pyrazol-4-yl)pyridin-2-yl]benzoate,
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| Complexity | 495 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 356.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 356.385g/mol |
| Monoisotopic Mass | 356.127g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 80.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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