Chemical ID: 3987477

CCc1c(c(nn1c2cccc(c2)Cl)CC(C)C)C(=O)O
Chemical ID:
3987477
Name [?]:
1-(3-chlorophenyl)-5-ethyl-3-isobutyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2cccc(c2)Cl)CC(C)C)C(=O)O
InChi [?]:
InChI=1/C16H19ClN2O2/c1-4-14-15(16(20)21)13(8-10(2)3)18-19(14)12-7-5-6-11(17)9-12/h5-7,9-10H,4,8H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,18,2,10,11,9,15,13,16,12,8,5,3,4,19,14,6,7,20,21/E:(2,3)(20,21)/rA:21nCCCCCNNCCCCCCClCCCCCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s5;s15;s16;s16;s4;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19ClN2O2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.4006
Area:499.649
Solvation:-2.09059
Coulombic:-33.551
Bond Count [?]
All:22
Single:16
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:306.787
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.28
LogP (Chemaxon):3.7

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