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Chemical ID: 4746714
Chemical ID:
4746714
Name [?]:
4-[2-(dimethylaminomethyleneamino)phenyl]-2,4-dihydropyrazol-3-one
SMILES [?]:
CN(C)C=Nc1ccccc1C2C=NNC2=O
InChi [?]:
InChI=1/C12H14N4O/c1-16(2)8-13-11-6-4-3-5-9(11)10-7-14-15-12(10)17/h3-8,10H,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,9,8,10,7,13,4,11,12,6,16,5,14,15,2,17/E:(1,2)/rA:17cCNCCNCCCCCCCCNNCO/rB:s1;s2;s2;w4;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s14;s12s15;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N4O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.1176 |
Area: | 387.868 |
Solvation: | -2.57909 |
Coulombic: | -30.7933 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 230.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.78 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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