Chemical ID: 3987426

Cc1c(c(nn1c2ccc(cc2)C#N)CC(C)CC(C)(C)C)C(=O)O
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

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Descriptor Annotations

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