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Chemical ID: 3986924
Chemical ID:
3986924
Name [?]:
5-methyl-1-phenyl-3-(4-pyridyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(nn1c2ccccc2)c3ccncc3)C(=O)O
InChi [?]:
InChI=1/C16H13N3O2/c1-11-14(16(20)21)15(12-7-9-17-10-8-12)18-19(11)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,14,18,15,17,2,13,7,3,4,19,16,5,6,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:21nCCCCNNCCCCCCCCCNCCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;d16;d13s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71424 |
Area: | 467.92 |
Solvation: | -2.98376 |
Coulombic: | -36.9814 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.54 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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