Chemical ID: 3986998

CCc1c(c(nn1c2ccc(c(c2)C)C)c3ccc(cc3)Br)C(=O)O
Chemical ID:
3986998
Name [?]:
3-(4-bromophenyl)-1-(3,4-dimethylphenyl)-5-ethyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(c(c2)C)C)c3ccc(cc3)Br)C(=O)O
InChi [?]:
InChI=1/C20H19BrN2O2/c1-4-17-18(20(24)25)19(14-6-8-15(21)9-7-14)22-23(17)16-10-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,15,14,2,10,17,21,18,20,9,13,11,12,16,19,8,3,4,5,23,22,6,7,24,25/E:(6,7)(8,9)(24,25)/rA:25nCCCCCNNCCCCCCCCCCCCCCBrCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s5;s16;d17;s18;d19;d16s20;s19;s4;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN2O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.6534
Area:558.171
Solvation:-2.30091
Coulombic:-34.2436
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:399.281
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.71
LogP (Chemaxon):5.71

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