Chemical ID: 3987064

CCCc1c(c(nn1c2cccc(c2)C)c3cccc(c3)N(=O)=O)C(=O)O
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

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