Chemical ID: 4682767

CC1=NN(C(=O)C1CNc2ccc(cc2)[N+](=O)[O-])c3ccccc3
Chemical ID:
4682767
Name [?]:
5-methyl-4-[(4-nitrophenyl)aminomethyl]-2-phenyl-4H-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1CNc2ccc(cc2)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C17H16N4O3/c1-12-16(11-18-13-7-9-15(10-8-13)21(23)24)17(22)20(19-12)14-5-3-2-4-6-14/h2-10,16,18H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,20,24,11,15,12,14,8,2,10,19,13,7,5,9,3,4,16,6,17,18/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:21.5/rA:24cCCNNCOCCNCCCCCCN+OO-CCCCCC/rB:s1;d2;s3;s4;d5;s2s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N4O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:5.43151
Area:537.574
Solvation:-8.00783
Coulombic:-38.5623
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:324.334
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.5
LogP (Chemaxon):3.52

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