Chemical ID: 3987489

CCCc1c(c(nn1c2cccc(c2)Cl)CC(C)C)C(=O)O
Chemical ID:
3987489
Name [?]:
1-(3-chlorophenyl)-3-isobutyl-5-propyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCCc1c(c(nn1c2cccc(c2)Cl)CC(C)C)C(=O)O
InChi [?]:
InChI=1/C17H21ClN2O2/c1-4-6-15-16(17(21)22)14(9-11(2)3)19-20(15)13-8-5-7-12(18)10-13/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,19,2,11,3,12,10,16,14,17,13,9,6,4,5,20,15,7,8,21,22/E:(2,3)(21,22)/rA:22nCCCCCCNNCCCCCCClCCCCCOO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s13;s6;s16;s17;s17;s5;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H21ClN2O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:11.3191
Area:536.822
Solvation:-2.1015
Coulombic:-33.876
Bond Count [?]
All:23
Single:17
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:320.814
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.85
LogP (Chemaxon):4.11

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Descriptor Annotations

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