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Chemical ID: 6372744
Chemical ID:
6372744
Name [?]:
(3,5-dimethylpyrazol-1-yl)-[2-(3,5-dimethylpyrazol-1-yl)carbonylphenyl]-methanone
SMILES [?]:
Cc1cc(n(n1)C(=O)c2ccccc2C(=O)n3c(cc(n3)C)C)C
InChi [?]:
InChI=1/C18H18N4O2/c1-11-9-13(3)21(19-11)17(23)15-7-5-6-8-16(15)18(24)22-14(4)10-12(2)20-22/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,24,23,11,12,10,13,3,19,2,20,4,18,9,14,7,15,6,21,5,17,8,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24nCCCCNNCOCCCCCCCONCCCNCCC/rB:s1;s2;d3;s4;d2s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s14;d15;s15;s17;d18;s19;s17d20;s20;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88621 |
Area: | 511.589 |
Solvation: | -2.90351 |
Coulombic: | -30.2132 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.89 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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