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Chemical ID: 4321184
Chemical ID:
4321184
Name [?]:
4-(1-dimethylaminoethylidene)-2-(4-nitrophenyl)-5-phenyl-pyrazol-3-one
SMILES [?]:
CC(=C1C(=NN(C1=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)N(C)C
InChi [?]:
InChI=1/C19H18N4O3/c1-13(21(2)3)17-18(14-7-5-4-6-8-14)20-22(19(17)24)15-9-11-16(12-10-15)23(25)26/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,21,20,22,19,23,10,14,11,13,2,18,9,12,3,4,7,5,24,6,15,8,16,17/E:(2,3)(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:23.5/rA:26nCCCCNNCOCCCCCCN+OO-CCCCCCNCC/rB:s1;w2;s3;d4;s5;s3s6;d7;s6;s9;d10;s11;d12;d9s13;s12;d15;s15;s4;s18;d19;s20;d21;d18s22;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70226 |
Area: | 553.128 |
Solvation: | -7.12593 |
Coulombic: | -35.6736 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.07 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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