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Chemical ID: 3987407
Chemical ID:
3987407
Name [?]:
3-isobutyl-5-isopropyl-1-[2-(trifluoromethyl)phenyl]-pyrazole-4-carboxylic acid
SMILES [?]:
CC(C)Cc1c(c(n(n1)c2ccccc2C(F)(F)F)C(C)C)C(=O)O
InChi [?]:
InChI=1/C18H21F3N2O2/c1-10(2)9-13-15(17(24)25)16(11(3)4)23(22-13)14-8-6-5-7-12(14)18(19,20)21/h5-8,10-11H,9H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,13,12,14,11,4,2,20,15,5,10,6,7,23,16,17,18,19,9,8,24,25/E:(1,2)(3,4)(19,20,21)(24,25)/rA:25nCCCCCCCNNCCCCCCCFFFCCCCOO/rB:s1;s2;s2;s4;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s15;s16;s16;s16;s7;s20;s20;s6;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21F3N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92358 |
Area: | 512.068 |
Solvation: | -2.87812 |
Coulombic: | -52.0394 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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