ChemDB: Chemical Search
Download
Chemical ID: 4135767
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|