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Chemical ID: 4682767
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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