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Chemical ID: 3990761
Chemical ID:
3990761
Name [?]:
5-(4-methoxyphenyl)-2-phenyl-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(cc1)c2cc(n(n2)c3ccccc3)C(=O)O
InChi [?]:
InChI=1/C17H14N2O3/c1-22-14-9-7-12(8-10-14)15-11-16(17(20)21)19(18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,5,7,4,8,10,6,14,3,9,11,20,13,12,21,22,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:22nCOCCCCCCCCCNNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s11;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.41291 |
Area: | 486.073 |
Solvation: | -3.7389 |
Coulombic: | -41.7641 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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