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Chemical ID: 7209844
Chemical ID:
7209844
Name [?]:
4-[(3,4-dimethoxyphenyl)methylene]-2-methyl-5-phenyl-pyrazol-3-one
SMILES [?]:
CN1C(=O)C(=Cc2ccc(c(c2)OC)OC)C(=N1)c3ccccc3
InChi [?]:
InChI=1/C19H18N2O3/c1-21-19(22)15(18(20-21)14-7-5-4-6-8-14)11-13-9-10-16(23-2)17(12-13)24-3/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,14,22,21,23,20,24,8,9,6,12,7,19,5,10,11,17,3,18,2,4,15,13/E:(5,6)(7,8)/rA:24nCNCOCCCCCCCCOCOCCNCCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s5;s2d17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.66988 |
Area: | 484.635 |
Solvation: | -5.446 |
Coulombic: | -31.8724 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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