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Chemical ID: 3987064
Chemical ID:
3987064
Name [?]:
1-(m-tolyl)-3-(3-nitrophenyl)-5-propyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCCc1c(c(nn1c2cccc(c2)C)c3cccc(c3)N(=O)=O)C(=O)O
InChi [?]:
InChI=1/C20H19N3O4/c1-3-6-17-18(20(24)25)19(14-8-5-10-16(12-14)23(26)27)21-22(17)15-9-4-7-13(2)11-15/h4-5,7-12H,3,6H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,15,2,11,18,3,12,17,10,19,14,21,13,16,9,20,4,5,6,25,7,8,22,26,27,23,24/E:(24,25)(26,27)/CRV:23.5/rA:27nCCCCCCNNCCCCCCCCCCCCCNOOCOO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s13;s6;s16;d17;s18;d19;d16s20;s20;d22;d22;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70054 |
Area: | 585.919 |
Solvation: | -7.94743 |
Coulombic: | -45.1581 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.94 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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