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Chemical ID: 7189566
Chemical ID:
7189566
Name [?]:
methyl 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILES [?]:
CC(C(=O)OC)n1c(cc(n1)C(F)(F)F)C2CC2
InChi [?]:
InChI=1/C11H13F3N2O2/c1-6(10(17)18-2)16-8(7-3-4-7)5-9(15-16)11(12,13)14/h5-7H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,17,18,9,2,16,8,10,3,12,13,14,15,11,7,4,5/E:(3,4)(12,13,14)/rA:18cCCCOOCNCCCNCFFFCCC/rB:s1;s2;d3;s3;s5;s2;s7;d8;s9;s7d10;s10;s12;s12;s12;s8;s16;s16s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13F3N2O2 |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.34037 |
Area: | 425.145 |
Solvation: | -3.28825 |
Coulombic: | -42.6568 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 262.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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