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Chemical ID: 3987489
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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