46947962
  -OEChem-04192400202D

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M  END
> <PUBCHEM_COMPOUND_CID>
46947962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAYAAAADByhngoyxpLjBACqAyVyUACSDAAnIgAYuSG3bNgOZ7LE9duXvSjn3BXY6Ye8+K2OAEAACAAIEAAAgAAQABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-isopropoxy-phenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl)-1<I>H</I>-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,4-dimethoxyphenyl)-3-(4-fluoranyl-2-propan-2-yloxy-phenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-isopropoxy-phenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FN3O4/c1-12(2)29-19-9-13(22)5-7-15(19)17-11-18(25-24-17)21(26)23-16-8-6-14(27-3)10-20(16)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YEJMWIVCBMXESC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
399.15943435

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=C(C=CC(=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=C(C=CC(=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.15943435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  14  8
13  14  8
15  21  8
16  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  27  8
25  26  8
26  27  8
6  13  8
6  7  8
7  11  8
9  10  8
9  15  8

$$$$