Chemical ID: 4135767

Cc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)Br)C(=O)O
Chemical ID:
4135767
Name [?]:
2-(4-bromophenyl)-5-(p-tolyl)pyrazole-3-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)Br)C(=O)O
InChi [?]:
InChI=1/C17H13BrN2O2/c1-11-2-4-12(5-3-11)15-10-16(17(21)22)20(19-15)14-8-6-13(18)7-9-14/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,15,17,14,18,9,2,5,16,13,8,10,20,19,12,11,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:22nCCCCCCCCCCNNCCCCCCBrCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s16;s10;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13BrN2O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.2137
Area:500.548
Solvation:-2.30005
Coulombic:-35.1221
Bond Count [?]
All:24
Single:15
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:357.201
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.88
LogP (Chemaxon):4.62

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