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Chemical ID: 5652534
Chemical ID:
5652534
Name [?]:
4-(dimethylaminomethylene)-2-(4-nitrophenyl)-5-propyl-pyrazol-3-one
SMILES [?]:
CCCC1=NN(C(=O)C1=CN(C)C)c2ccc(cc2)N(=O)=O
InChi [?]:
InChI=1/C15H18N4O3/c1-4-5-14-13(10-17(2)3)15(20)18(16-14)11-6-8-12(9-7-11)19(21)22/h6-10H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,13,2,3,15,19,16,18,10,14,17,9,4,7,5,11,6,20,8,21,22/E:(2,3)(6,7)(8,9)(21,22)/CRV:19.5/rA:22nCCCCNNCOCCNCCCCCCCCNOO/rB:s1;s2;s3;d4;s5;s6;d7;s4s7;w9;s10;s11;s11;s6;s14;d15;s16;d17;d14s18;s17;d20;d20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N4O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.72213 |
Area: | 508.656 |
Solvation: | -6.99428 |
Coulombic: | -34.3623 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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