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Chemical ID: 7149663
Chemical ID:
7149663
Name [?]:
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N'-[3-(4-nitropyrazol-1-yl)propanoyl]propanehydrazide
SMILES [?]:
Cc1cc(nn1CCC(=O)NNC(=O)CCn2cc(cn2)[N+](=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C14H16F3N7O4/c1-9-6-11(14(15,16)17)21-23(9)5-3-13(26)20-19-12(25)2-4-22-8-10(7-18-22)24(27)28/h6-8H,2-5H2,1H3,(H,19,25)(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,15,8,16,7,3,20,18,2,19,4,13,9,25,26,27,28,21,12,11,5,17,6,22,14,10,23,24/E:(15,16,17)(27,28)/CRV:24.5/rA:28nCCCCNNCCCONNCOCCNCCCNN+OO-CFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;d18;s19;s17d20;s19;d22;s22;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16F3N7O4 |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.28608 |
Area: | 629.992 |
Solvation: | -10.4637 |
Coulombic: | -72.4899 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 403.317 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.19 |
LogP (Chemaxon): | 0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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