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Chemical ID: 3987477
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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