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Chemical ID: 5983529
Chemical ID:
5983529
Name [?]:
2-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(cc3)OC)C(=O)O
InChi [?]:
InChI=1/C19H18N2O3/c1-12-4-9-17(13(2)10-12)21-18(19(22)23)11-16(20-21)14-5-7-15(24-3)8-6-14/h4-11H,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,21,3,15,19,16,18,4,7,11,2,6,14,17,12,5,10,22,13,9,23,24,20/E:(5,6)(7,8)(22,23)/rA:24nCCCCCCCCNCCCNCCCCCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s10;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35756 |
Area: | 523.021 |
Solvation: | -3.71797 |
Coulombic: | -41.3511 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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