Chemical ID: 4321184

CC(=C1C(=NN(C1=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)N(C)C
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

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Descriptor Annotations

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