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Chemical ID: 3987426
Chemical ID:
3987426
Name [?]:
1-(4-cyanophenyl)-5-methyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(nn1c2ccc(cc2)C#N)CC(C)CC(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C20H25N3O2/c1-13(11-20(3,4)5)10-17-18(19(24)25)14(2)23(22-17)16-8-6-15(12-21)7-9-16/h6-9,13H,10-11H2,1-5H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:17,1,20,21,22,9,11,8,12,15,18,13,16,2,10,7,4,3,23,19,14,5,6,24,25/E:(3,4,5)(6,7)(8,9)(24,25)/rA:25cCCCCNNCCCCCCCNCCCCCCCCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;t13;s4;s15;s16;s16;s18;s19;s19;s19;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6398 |
Area: | 570.818 |
Solvation: | -2.63059 |
Coulombic: | -36.589 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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